##############################################################################
###                                                                        ###
###           Electronic papers (Acta Crystallographica Section C)         ###
###                                                                        ###
##############################################################################
#                                                                            #
# This paper is published electronically. It meets the data-validation       #
# criteria for publication in Acta Crystallographica Section C.              #
# The submission has been checked by a Section C Co-editor though the text   #
# in _publ_section_comments is the responsibility of the authors.            #
#                                                                            #
# Electronic papers are listed in the printed contents pages of an issue of  #
# Acta Crystallographica Section C within two months of acceptance and are   #
# available by email and via the online contents pages for that issue.       #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     IUC0000006
_journal_date_recd_electronic     1999-12-06
_journal_date_accepted     1999-12-16
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue      2
_journal_page_first     e36
_journal_page_last     e37
_journal_paper_category     CI
_publ_contact_author_name     'Barbara M. Casari'
_publ_contact_author_address
;
Department of Inorganic Chemistry
Goteborg University
SE-41296 Goteborg
Sweden
;
_publ_contact_author_email     casari@inoc.chalmers.se
_publ_contact_author_fax     '46(31)7722853'
_publ_contact_author_phone     '46(31)7722861'
_publ_section_title
;
Zirconium dihydroxide chromate
;
loop_
    _publ_author_name
    _publ_author_address
    'Casari, Barbara M.'
;
Department of Inorganic Chemistry
Göteborg University
SE-41296 Göteborg
Sweden
;
    'Langer, Vratislav'
;
Department of Environmental Inorganic Chemistry
Chalmers University of Technology
SE-41296 Göteborg
Sweden
;
_publ_section_synopsis
;
The OD structure of Zr(OH)₂CrO₄ has been reinvestigated [Mark (1972).
Acta Chem. Scand. 26, 3744-3756]. It consists of infinite nets with the
composition [Zr₃(OH)₆CrO₄]ₙ⁴ⁿ⁺, joined together by chromate
groups; the zirconium polyhedra are not influencead by the OD phenomenon.
;
_publ_section_abstract
;
The crystal structure of the title compound, Zr(OH)₂CrO₄, has been
reinvestigated [Mark (1972). Acta Chem. Scand. 26, 3744-3756].
It is composed of ordered layers whose stacking in the c direction
is disordered. The symmetry of the superposition structure is tetragonal,
space group I4₁/amd with a = 6.8709(1) and c = 29.0432(2)Å. The true
OD structure has ordered layers of the dimensions aL = bL =
2a and c₀ =  c/4, where c₀ is the spacing between adjacent layers.
The Zr atoms are joined by double hydroxide bridges and the structure
consists of infinite nets with the composition [Zr₃(OH)₆CrO₄]ₙ⁴ⁿ⁺,
joined together in c direction by chromate groups. The zirconium
polyhedra are not influencead by the OD phenomenon.
;
_publ_section_comment
;
%T
Investigations of the xZrO$_{2}$,yCrO$_{3}$,zH$_{2}$O system were carried
out by Lundgren (1958) and Mark (1972, 1973). They showed that three
different phases can be obtained by hydro\-thermal hydro\-lysis and
indicated that two phases have similar structures, while the third
structure, Zr(OH)$_{2}$CrO$_{4}$, is essentially different. In the title
compound, the zirconium is more highly polymerized than in the other
phases. This phase is obtained at lower chromium trioxide concentration and
higher temperature than the others. The Zr(OH)$_{2}$CrO$_{4}$ crystallizes as
small red square plates with a tetragonal shape.
The structure of zirconium di\-hydroxide chromate has been redetermined.
In accordance with the earlier investigation (Mark, 1972) of this
compound, this structure is an OD structure (Dornberger-Shiff, 1956,
1982) consisting of ordered layers whose stacking in {\it c} direction is
disordered. The space group of the superposition structure is tetragonal
I4$_{1}$/amd with a = 6.8709\kern2pt(1)\kern2pt\smash{\AA{}} and
{\it c} = 29.0432\kern2pt(2)\kern2pt\smash{\AA{}} and Z = 12. There are four
equivalent layers L$_{0}$, L$_{1}$, L$_{2}$ and L$_{4}$ in the
true structure. The space group of the superposition structure implies
consecutive layers L to be linked by the operation:
$$\left ( \matrix{
x_{Ln+1}\cr
y_{Ln+1}\cr
z_{Ln+1}\cr} \right ) = \left ( \matrix{
0 & 1 & 0 \cr
-1 & 0 & 0 \cr
0 & 0 & 1 \cr} \right ) \left ( \matrix{
x_{Ln+1} \cr
y_{Ln+1} \cr
z_{Ln+1} \cr} \right ) + \left ( \matrix{
\scriptstyle{3 \over 4} \cr
\scriptstyle{-1 \over 4} \cr
\scriptstyle{1 \over 4} \cr} \right )$$
The superposition structure, $ρ$$_{S}$(x,{\it y},{\it z}) is related to the
true structure, $ρ$(x,{\it y},{\it z}) by the relation:
$ρ$$_{S}$(x,{\it y},{\it z}) = 1/4[$ρ$(x,{\it y},{\it z}) +
$ρ$(x + 1/2,{\it y},{\it z}) + $ρ$(x,{\it y} + 1/2,{\it z}) +
$ρ$(x + 1/2,{\it y} + 1/2,{\it z})] (Mark, 1972)
There are two structurally non-equivalent Zr atoms in the structure;
one with eightfold coordination forming a dodecahedron, ZrO$_{8}$, and one
with sevenfold coordination forming a pentagonal bipyramid, ZrO$_{7}$.
There also are two structurally non-equivalent chromate groups.
The zirconium polyhedra are well described by the space
group symmetry of the superposition structure. The disorder in the
structure is, in accordance with the earlier structure determination
(Mark, 1972), due to the chromate groups.
One particular chromate tetrahedron (Cr1) may be situated either
above or below the edge sharing ZrO$_{8}$ dodecadron, thus affecting the
available positions for the (Cr2) chromate tetrahedron.
The only atoms affected by the disorder are the Cr1, O6, Cr2, O5
and the O2 bonded H atoms. The OD-grupoids associated to the
disordered atoms was formulated by Mark (1972) as follows:
Starting from layer L$_{0}$ or L$_{2}$:
$$ \kern-15ptP \kern2ptm \kern2ptm \kern6pt(n)_{1,1/2} \kern10pt1 \kern22pt1$$
$$\left \{ \kern6pt1 \kern6pt1 \kern8pt\pmatrix { \overline{4} \cr 4_{4} }
{2_{1/2} \over n_{1/4, 2}} {2 \over n_{1/4, 2}} \right \} $$
Starting from layer L$_{1}$ or L$_{3}$:
$$ \kern-15ptP \kern2ptm \kern2ptm \kern6pt(n)_{1/2,1} \kern10pt1 \kern22pt1$$
$$\left \{ \kern6pt1 \kern6pt1 \kern8pt\pmatrix { \overline{4} \cr 4_{4} }
{2 \over n_{1/4, 2}} {2_{1/2} \over n_{1/4, 2}} \right \} $$
The main structural feature in zirconium and related hydro\-xide salts
(Lundgren, 1958;  Mark, 1972, 1973;  Hansson, 1973{\it b};  El Brahimi {\it et
al}. 1988), is the forming of infinite parallel chains with the formula
[Zr(OH)$_{2}$]$_{{\it n}}$$^{2{\it n}+}$, all running in the same direction.
The coordination numbers of the metal atoms seem to be of importance for the
type of chains adopted by the compounds. In structures containing parallel
linear chains (Hansson 1969;  Hansson \& Lundgren 1968;  Hansson \& Mark, 1973;
Mark, 1973) the metal atoms are 7-coordinated to O atoms, while
in the structures containing parallel zigzag chains (Lundgren, 1950;  Hansson,
1973{\it a},{\it b};  El Brahimi, 1988), with the metal atoms situated at
alternate sides of the rows of hydro\-xide ions, the metal atoms are
8-coordinated.
In every layer of the title compound, the Zr atoms form parallel linear and
intersecting chains. There are two kinds of layers, containing chains of
zirconium polyhedra either along the {\it a} axis or along the {\it b} axis.
The layers alternate, creating nets with the composition
[Zr$_{3}$(OH)$_{6}$CrO$_{4}$]$_{{\it n}}$$^{4{\it n}+}$, joined together in
{\it c} direction by chromate groups. The most important interatomic distances
and angles in the structure are given in Table 1. One third of the Zr atoms
(Zr1, Wyckoff position 4a) exhibit eight fold oxy\-gen coordination while the
remaining two thirds (Zr2, Wyckoff position 8e) are coordinated to seven O
atoms. Each Zr1 atom is joined by double hydro\-xide bridges to four Zr2
atoms. Each ZrO$_{7}$ pentagonal bipyramid shares two edges with ZrO$_{8}$
dodecahedra.
One third of the Cr atoms (Cr1, Wyckoff position 8e, site occupancy 0.125)
are included in the infinite nets while the others (Cr2, Wyckoff position 16h,
site occupancy 0.25) are net-connecting. The net-included chromate group shares
one of its tetrahedral edges with an edge of a ZrO$_{8}$ dodecahedron, in this
case the two bridging hydro\-xide ions have been displaced by two chromate O
atoms (Fig.  2). The net-connecting chromate group shares three vertices with
three different ZrO$_{7}$ polyhedra, two belonging to the same net and one
belonging to a net above or below. The extent of distortion of the cromate
groups from ideal tetrahedral symmetry is in accordance with the one expected
from calculation by the bond valence sum method (Brown \& Kung, 1976;
Brown \& Altermatt, 1985). The positions of the H atoms were not located.
;
_publ_section_references
;
Briggs, S.-H.-C. (1929). J. Chem. Soc. pp. 242-245
Brown, I.-D. & Altermatt, D. (1985).  Acta Cryst. B41, 244-247.
Brown, I.-D. & Kung Wu, K. (1976). Acta Cryst. B32, 1957-1959.
Bruker (1997). SHELXTL (Version 5.10). Brucker AXS Inc., Madison,
Wisconsin, USA.
Dornberger-Shiff, K. (1956). Acta Cryst. 9, 593-601.
Dornberger-Shiff, K. (1982). Acta Cryst. A38, 483-491.
El Brahimi, M., Duran J.L. & Cot, L. (1988). Eur. J. Solid State Inorg.
Chem. 25, 185-189.
Hansson, M. (1969). Acta Chem. Scand. 23, 3541-3554.
Hansson, M. (1973a). Acta Chem. Scand. 27, 2455-2462.
Hansson, M. (1973b). Acta Chem. Scand. 27, 2614-2622.
Hansson, M. & Lundgren, G. (1968). Acta Chem. Scand. 22, 1683-1684.
Hansson, M. & Mark, W. (1973). Acta Chem. Scand. 27, 3467-3476.
Lundgren, G. (1950). Ark. Kemi, 2, 535-549.
Lundgren, G. (1958). Ark. Kemi, 13, 59-85.
Mark, W. (1972). Acta Chem. Scand. 26, 3744-3756.
Mark, W. (1973). Acta Chem. Scand.  7, 177-190.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Siemens (1995). SMART and SAINT. Siemens Analytical X-ray
Instruments Inc., Madison, USA.
;
_publ_section_exptl_prep
;
Zirconium compounds of the system xZrO₂,yCrO₃,zH₂O was prepared by
hydrothermal hydrolysis, according to a method originally described by
Briggs (1929). The synthesis has been performed in two steps. First an
amorphous product has been prepared (Lundgren, 1958), which then was
converted to crystals by hydrothermal hydrolysis as described ealier by
Mark (1972).
;
_publ_section_exptl_refinement
;
The well diffracting crystal produced a regular pattern of sharp
and intense reflections. A visual exploration of the frames was
performed and several frames showed continuous
streaks between rows of sharp reflections. The continuous lines were
parallel to the c* direction and situated midway between neighbouring
reflections in both a* and b* directions. This indicated, in accordance
with the earlier structure determination (Mark, 1972) that the true
structure is periodic in the a and b directions but lacks periodicity
in the c direction.
The determination of the structure is more precise than the original one
(Mark, 1972) making the stucture features well defined, s.u.'s beeing
smaller by a factor of about 5.
;
data_I
_chemical_name_systematic
;
Zirconium dihydroxide chromate
;
_chemical_name_common     ?
_chemical_formula_moiety     "Zr 4+, (HO -)2, CrO4 2-"
_chemical_formula_sum     'Cr H2 O6 Zr'
_chemical_formula_iupac     'Zr (O H)2 Cr O4'
_chemical_formula_weight     241.23
_chemical_melting_point     ?
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'I 41/a m d [origin at centre (2/m)]'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-y+1/4, x+3/4, z+1/4'
    'y+1/4, -x+1/4, z+3/4'
    '-x+1/2, y, -z+1/2'
    'x, -y, -z'
    'y+1/4, x+3/4, -z+1/4'
    '-y+1/4, -x+1/4, -z+3/4'
    'x+1/2, y+1/2, z+1/2'
    '-x+1, -y+1/2, z+1'
    '-y+3/4, x+5/4, z+3/4'
    'y+3/4, -x+3/4, z+5/4'
    '-x+1, y+1/2, -z+1'
    'x+1/2, -y+1/2, -z+1/2'
    'y+3/4, x+5/4, -z+3/4'
    '-y+3/4, -x+3/4, -z+5/4'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'y-1/4, -x-3/4, -z-1/4'
    '-y-1/4, x-1/4, -z-3/4'
    'x-1/2, -y, z-1/2'
    '-x, y, z'
    '-y-1/4, -x-3/4, z-1/4'
    'y-1/4, x-1/4, z-3/4'
    '-x+1/2, -y+1/2, -z+1/2'
    'x, y+1/2, -z'
    'y+1/4, -x-1/4, -z+1/4'
    '-y+1/4, x+1/4, -z-1/4'
    'x, -y+1/2, z'
    '-x+1/2, y+1/2, z+1/2'
    '-y+1/4, -x-1/4, z+1/4'
    'y+1/4, x+1/4, z-1/4'
_cell_length_a     6.87090(10)
_cell_length_b     6.87090(10)
_cell_length_c     29.0432(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1371.11(3)
_cell_formula_units_Z     12
_cell_measurement_reflns_used     5231
_cell_measurement_theta_min     2
_cell_measurement_theta_max     33
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Square plate'
_exptl_crystal_colour     red
_exptl_crystal_size_max      .10
_exptl_crystal_size_mid      .10
_exptl_crystal_size_min      .04
_exptl_crystal_density_diffrn     3.506
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1331
_exptl_absorpt_coefficient_mu     4.590
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .657
_exptl_absorpt_correction_T_max      .838
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4914
_diffrn_reflns_av_R_equivalents      .035
_diffrn_reflns_av_sigmaI/netI      .0221
_diffrn_reflns_theta_min     2.81
_diffrn_reflns_theta_max     33.03
_diffrn_reflns_theta_full     33.03
_diffrn_measured_fraction_theta_max      .977
_diffrn_measured_fraction_theta_full      .977
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -43
_diffrn_reflns_limit_l_max     35
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     'checked by recollecting the first 50 frames;  0 '
_reflns_number_total     731
_reflns_number_gt     638
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .031
_refine_ls_R_factor_gt      .025
_refine_ls_wR_factor_ref      .070
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_restrained_S_all     1.040
_refine_ls_number_reflns     731
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     none
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0379P)²+5.9927P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .801
_refine_diff_density_min     -1.021
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .00063(15)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O1-'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cr' 'Cr3+'  .3209  .6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zr' 'Zr4+' -2.9673  .5597
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1995)'
_computing_cell_refinement     'SAINT (Siemens, 1995)'
_computing_data_reduction
                            'SAINT (Siemens, 1995) and SADABS (Sheldrick, 1996)'
_computing_structure_solution     'SHELXTL (Bruker, 1997)'
_computing_structure_refinement     'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Zr1  .0000  .7500  .125000  .01240(15) Uani d S 1 . . Zr
    Zr2  .5000  .7500  .082939(14)  .00889(13) Uani d S 1 . . Zr
    Cr1  .0000  .7500  .02349(5)  .0129(3) Uani d SP  .50 . . Cr
    Cr2  .43089(15)  .2500  .04577(3)  .00839(18) Uani d SP  .50 . . Cr
    O1  .5000  .4492(4)  .07498(8)  .0182(5) Uani d S 1 . . O
    O2  .1937(3)  .7500  .06262(8)  .0152(4) Uani d S 1 . . O
    O3  .5000  .7500  .00595(13)  .0296(10) Uani d S 1 . . O
    O4  .6933(3)  .7500  .14003(8)  .0149(4) Uani d S 1 . . O
    O5  .2010(8)  .2500  .03892(18)  .0217(10) Uani d SP  .50 . . O
    O6  .0000  .5637(9)  -.0086(2)  .0308(13) Uani d SP  .50 . . O
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are
taken
 into account individually in the estimation of esds in distances,
angles
 and torsion angles; correlations between esds in cell parameters are
only
 used when they are defined by crystal symmetry.  An approximate
(isotropic)
 treatment of cell esds is used for estimating esds involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zr1 O4 20_656 2.152(2) ?
    Zr1 O4 27_475 2.152(2) ?
    Zr1 O4 10_564 2.152(2) yes
    Zr1 O4 1_455 2.152(2) ?
    Zr1 O2 10_464 2.248(2) ?
    Zr1 O2 . 2.248(2) yes
    Zr1 O2 20_666 2.248(2) ?
    Zr1 O2 27_465 2.248(2) ?
    Zr2 O1 . 2.080(2) yes
    Zr2 O1 10_564 2.080(2) ?
    Zr2 O4 . 2.124(2) yes
    Zr2 O4 10_564 2.124(2) ?
    Zr2 O2 10_564 2.186(2) ?
    Zr2 O2 . 2.186(2) yes
    Zr2 O3 . 2.236(4) yes
    Cr1 O6 10_464 1.584(6) ?
    Cr1 O6 . 1.584(6) yes
    Cr1 O2 . 1.750(2) yes
    Cr1 O2 10_464 1.750(2) ?
    Cr1 O6 17_565 2.198(6) ?
    Cr1 O6 26 2.198(6) ?
    Cr1 O5 17_565 2.279(5) ?
    Cr1 O5 26 2.279(5) ?
    Cr2 Cr2 10_554  .950(2) ?
    Cr2 O3 17_665 1.575(4) yes
    Cr2 O5 . 1.592(5) yes
    Cr2 O1 . 1.679(2) yes
    Cr2 O1 10_554 1.679(2) ?
    O1 Cr2 10_554 1.679(2) ?
    O1 O5 10_554 2.681(5) ?
    O1 O5 . 2.681(5) ?
    O1 O3 17_665 2.720(4) ?
    O1 O1 10_554 2.737(5) ?
    O1 O3 . 2.880(4) ?
    O2 O4 10_564 2.379(3) ?
    O2 O2 10_464 2.662(5) ?
    O2 O3 . 2.672(3) ?
    O2 O6 10_464 2.774(5) ?
    O2 O6 . 2.774(5) ?
    O2 O4 27_475 2.847(2) ?
    O2 O4 20_656 2.847(2) ?
    O3 Cr2 26 1.575(4) ?
    O3 Cr2 17_665 1.575(4) ?
    O3 O5 26 2.433(6) ?
    O3 O5 17_665 2.433(6) ?
    O3 O2 10_564 2.672(3) ?
    O3 O1 17_665 2.720(4) ?
    O3 O1 26 2.720(4) ?
    O3 O1 10_564 2.880(4) ?
    O4 Zr1 1_655 2.152(2) ?
    O4 O2 10_564 2.378(3) ?
    O4 O4 10_564 2.656(5) ?
    O4 O5 20_666 2.816(5) ?
    O4 O5 27_565 2.816(5) ?
    O4 O2 20_766 2.847(2) ?
    O4 O2 27_565 2.847(2) ?
    O5 O6 26_545 2.078(7) ?
    O5 O6 17_565 2.078(7) ?
    O5 Cr1 17_565 2.279(5) ?
    O5 O3 17_665 2.433(6) ?
    O5 O1 10_554 2.681(5) ?
    O5 O5 10_454 2.762(10) ?
    O5 O4 20_656 2.816(5) ?
    O5 O4 27_465 2.816(5) ?
    O5 O6 . 2.909(6) ?
    O5 O6 10_454 2.909(6) ?
    O6 O6 17_565 1.009(12) ?
    O6 O5 26 2.078(7) ?
    O6 O5 17_565 2.078(7) ?
    O6 Cr1 17_565 2.198(6) ?
    O6 O6 10_464 2.560(12) ?
    O6 O2 10_464 2.774(5) ?
    O6 O5 10_454 2.909(6) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O4 Zr1 O4 20_656 27_475 156.60(12) ?
    O4 Zr1 O4 20_656 10_564 92.36(2) ?
    O4 Zr1 O4 27_475 10_564 92.36(2) ?
    O4 Zr1 O4 20_656 1_455 92.36(2) ?
    O4 Zr1 O4 27_475 1_455 92.36(2) ?
    O4 Zr1 O4 10_564 1_455 156.59(12) ?
    O4 Zr1 O2 20_656 10_464 80.59(5) ?
    O4 Zr1 O2 27_475 10_464 80.59(5) ?
    O4 Zr1 O2 10_564 10_464 138.01(8) ?
    O4 Zr1 O2 1_455 10_464 65.40(9) ?
    O4 Zr1 O2 20_656 . 80.59(5) ?
    O4 Zr1 O2 27_475 . 80.59(5) ?
    O4 Zr1 O2 10_564 . 65.40(9) yes
    O4 Zr1 O2 1_455 . 138.01(8) ?
    O2 Zr1 O2 10_464 . 72.61(12) yes
    O4 Zr1 O2 20_656 20_666 138.01(8) ?
    O4 Zr1 O2 27_475 20_666 65.40(9) ?
    O4 Zr1 O2 10_564 20_666 80.59(5) ?
    O4 Zr1 O2 1_455 20_666 80.59(5) ?
    O2 Zr1 O2 10_464 20_666 130.50(7) ?
    O2 Zr1 O2 . 20_666 130.50(7) ?
    O4 Zr1 O2 20_656 27_465 65.40(9) ?
    O4 Zr1 O2 27_475 27_465 138.01(8) ?
    O4 Zr1 O2 10_564 27_465 80.59(5) ?
    O4 Zr1 O2 1_455 27_465 80.59(5) ?
    O2 Zr1 O2 10_464 27_465 130.50(7) ?
    O2 Zr1 O2 . 27_465 130.50(7) ?
    O2 Zr1 O2 20_666 27_465 72.61(12) ?
    O1 Zr2 O1 . 10_564 167.24(14) yes
    O1 Zr2 O4 . . 94.98(5) yes
    O1 Zr2 O4 10_564 . 94.97(5) ?
    O1 Zr2 O4 . 10_564 94.98(5) ?
    O1 Zr2 O4 10_564 10_564 94.97(5) ?
    O4 Zr2 O4 . 10_564 77.38(12) yes
    O1 Zr2 O2 . 10_564 88.28(2) ?
    O1 Zr2 O2 10_564 10_564 88.28(2) ?
    O4 Zr2 O2 . 10_564 66.97(9) ?
    O4 Zr2 O2 10_564 10_564 144.35(8) ?
    O1 Zr2 O2 . . 88.28(2) yes
    O1 Zr2 O2 10_564 . 88.28(2) ?
    O4 Zr2 O2 . . 144.35(8) ?
    O4 Zr2 O2 10_564 . 66.98(9) yes
    O2 Zr2 O2 10_564 . 148.68(12) ?
    O1 Zr2 O3 . . 83.62(7) yes
    O1 Zr2 O3 10_564 . 83.62(7) ?
    O4 Zr2 O3 . . 141.31(6) ?
    O4 Zr2 O3 10_564 . 141.31(6) ?
    O2 Zr2 O3 10_564 . 74.34(6) ?
    O2 Zr2 O3 . . 74.34(6) yes
    O6 Cr1 O6 10_464 . 107.8(4) yes
    O6 Cr1 O2 10_464 . 112.50(13) ?
    O6 Cr1 O2 . . 112.50(13) yes
    O6 Cr1 O2 10_464 10_464 112.50(13) ?
    O6 Cr1 O2 . 10_464 112.50(13) ?
    O2 Cr1 O2 . 10_464 99.01(16) yes
    O6 Cr1 O6 10_464 17_565 132.59(13) ?
    O6 Cr1 O6 . 17_565 24.8(4) ?
    O2 Cr1 O6 . 17_565 97.31(10) ?
    O2 Cr1 O6 10_464 17_565 97.31(10) ?
    O6 Cr1 O6 10_464 26 24.8(4) ?
    O6 Cr1 O6 . 26 132.59(13) ?
    O2 Cr1 O6 . 26 97.31(10) ?
    O2 Cr1 O6 10_464 26 97.31(10) ?
    O6 Cr1 O6 17_565 26 157.4(3) ?
    O6 Cr1 O5 10_464 17_565 62.05(17) ?
    O6 Cr1 O5 . 17_565 62.05(18) ?
    O2 Cr1 O5 . 17_565 167.80(16) ?
    O2 Cr1 O5 10_464 17_565 93.19(15) ?
    O6 Cr1 O5 17_565 17_565 81.03(12) ?
    O6 Cr1 O5 26 17_565 81.03(12) ?
    O6 Cr1 O5 10_464 26 62.05(17) ?
    O6 Cr1 O5 . 26 62.05(17) ?
    O2 Cr1 O5 . 26 93.18(15) ?
    O2 Cr1 O5 10_464 26 167.81(16) ?
    O6 Cr1 O5 17_565 26 81.03(12) ?
    O6 Cr1 O5 26 26 81.03(12) ?
    O5 Cr1 O5 17_565 26 74.6(3) ?
    Cr2 Cr2 O3 10_554 17_665 72.46(5) ?
    Cr2 Cr2 O5 10_554 . 172.83(19) ?
    O3 Cr2 O5 17_665 . 100.4(2) yes
    Cr2 Cr2 O1 10_554 . 73.56(4) ?
    O3 Cr2 O1 17_665 . 113.37(9) ?
    O5 Cr2 O1 . . 110.11(10) ?
    Cr2 Cr2 O1 10_554 10_554 73.56(4) ?
    O3 Cr2 O1 17_665 10_554 113.37(9) yes
    O5 Cr2 O1 . 10_554 110.11(10) yes
    O1 Cr2 O1 . 10_554 109.21(16) yes
    Cr2 O1 Cr2 10_554 . 32.87(8) ?
    Cr2 O1 Zr2 10_554 . 150.03(13) ?
    Cr2 O1 Zr2 . . 150.03(13) ?
    Cr2 O1 O5 10_554 10_554 33.88(9) ?
    Cr2 O1 O5 . 10_554 66.63(11) ?
    Zr2 O1 O5 . 10_554 123.41(9) ?
    Cr2 O1 O5 10_554 . 66.63(11) ?
    Cr2 O1 O5 . . 33.88(9) ?
    Zr2 O1 O5 . . 123.41(9) ?
    O5 O1 O5 10_554 . 100.02(19) ?
    Cr2 O1 O3 10_554 17_665 32.12(7) ?
    Cr2 O1 O3 . 17_665 32.12(7) ?
    Zr2 O1 O3 . 17_665 126.59(12) ?
    O5 O1 O3 10_554 17_665 53.53(11) ?
    O5 O1 O3 . 17_665 53.54(11) ?
    Cr2 O1 O1 10_554 10_554 35.39(8) ?
    Cr2 O1 O1 . 10_554 35.40(8) ?
    Zr2 O1 O1 . 10_554 173.62(7) ?
    O5 O1 O1 10_554 10_554 59.32(8) ?
    O5 O1 O1 . 10_554 59.32(8) ?
    O3 O1 O1 17_665 10_554 59.79(7) ?
    Cr2 O1 O3 10_554 . 103.49(12) ?
    Cr2 O1 O3 . . 103.49(12) ?
    Zr2 O1 O3 . . 50.51(8) ?
    O5 O1 O3 10_554 . 95.41(10) ?
    O5 O1 O3 . . 95.41(10) ?
    O3 O1 O3 17_665 . 76.08(6) ?
    O1 O1 O3 10_554 . 135.88(7) ?
    Cr1 O2 Zr2 . . 155.17(13) ?
    Cr1 O2 Zr1 . . 94.19(11) ?
    Zr2 O2 Zr1 . . 110.64(9) ?
    Cr1 O2 O4 . 10_564 149.55(15) ?
    Zr2 O2 O4 . 10_564 55.28(8) ?
    Zr1 O2 O4 . 10_564 55.36(8) ?
    Cr1 O2 O2 . 10_464 40.50(8) ?
    Zr2 O2 O2 . 10_464 164.33(6) ?
    Zr1 O2 O2 . 10_464 53.69(6) ?
    O4 O2 O2 10_564 10_464 109.05(8) ?
    Cr1 O2 O3 . . 101.47(11) ?
    Zr2 O2 O3 . . 53.69(8) ?
    Zr1 O2 O3 . . 164.34(12) ?
    O4 O2 O3 10_564 . 108.98(13) ?
    O2 O2 O3 10_464 . 141.97(8) ?
    Cr1 O2 O6 . 10_464 31.85(10) ?
    Zr2 O2 O6 . 10_464 131.57(10) ?
    Zr1 O2 O6 . 10_464 108.50(11) ?
    O4 O2 O6 10_564 10_464 149.54(14) ?
    O2 O2 O6 10_464 10_464 61.33(7) ?
    O3 O2 O6 . 10_464 85.31(11) ?
    Cr1 O2 O6 . . 31.85(10) ?
    Zr2 O2 O6 . . 131.57(10) ?
    Zr1 O2 O6 . . 108.50(11) ?
    O4 O2 O6 10_564 . 149.54(14) ?
    O2 O2 O6 10_464 . 61.33(7) ?
    O3 O2 O6 . . 85.31(11) ?
    O6 O2 O6 10_464 . 55.0(3) ?
    Cr1 O2 O4 . 27_475 87.60(8) ?
    Zr2 O2 O4 . 27_475 108.65(6) ?
    Zr1 O2 O4 . 27_475 48.23(5) ?
    O4 O2 O4 10_564 27_475 72.30(7) ?
    O2 O2 O4 10_464 27_475 62.12(5) ?
    O3 O2 O4 . 27_475 131.75(5) ?
    O6 O2 O4 10_464 27_475 78.14(13) ?
    O6 O2 O4 . 27_475 118.54(11) ?
    Cr1 O2 O4 . 20_656 87.60(8) ?
    Zr2 O2 O4 . 20_656 108.65(6) ?
    Zr1 O2 O4 . 20_656 48.23(5) ?
    O4 O2 O4 10_564 20_656 72.31(7) ?
    O2 O2 O4 10_464 20_656 62.12(5) ?
    O3 O2 O4 . 20_656 131.75(5) ?
    O6 O2 O4 10_464 20_656 118.54(11) ?
    O6 O2 O4 . 20_656 78.14(13) ?
    O4 O2 O4 27_475 20_656 95.52(10) ?
    Cr2 O3 Cr2 26 17_665 35.09(11) ?
    Cr2 O3 Zr2 26 . 162.46(5) ?
    Cr2 O3 Zr2 17_665 . 162.46(5) ?
    Cr2 O3 O5 26 26 40.07(13) ?
    Cr2 O3 O5 17_665 26 75.16(17) ?
    Zr2 O3 O5 . 26 122.38(14) ?
    Cr2 O3 O5 26 17_665 75.16(17) ?
    Cr2 O3 O5 17_665 17_665 40.07(13) ?
    Zr2 O3 O5 . 17_665 122.38(14) ?
    O5 O3 O5 26 17_665 115.2(3) ?
    Cr2 O3 O2 26 . 110.49(6) ?
    Cr2 O3 O2 17_665 . 145.58(12) ?
    Zr2 O3 O2 . . 51.97(8) ?
    O5 O3 O2 26 . 70.42(13) ?
    O5 O3 O2 17_665 . 174.35(19) ?
    Cr2 O3 O2 26 10_564 145.58(12) ?
    Cr2 O3 O2 17_665 10_564 110.49(6) ?
    Zr2 O3 O2 . 10_564 51.97(8) ?
    O5 O3 O2 26 10_564 174.35(19) ?
    O5 O3 O2 17_665 10_564 70.42(13) ?
    O2 O3 O2 . 10_564 103.93(16) ?
    Cr2 O3 O1 26 17_665 34.51(7) ?
    Cr2 O3 O1 17_665 17_665 34.51(7) ?
    Zr2 O3 O1 . 17_665 149.79(7) ?
    O5 O3 O1 26 17_665 62.43(13) ?
    O5 O3 O1 17_665 17_665 62.43(13) ?
    O2 O3 O1 . 17_665 122.17(5) ?
    O2 O3 O1 10_564 17_665 122.17(5) ?
    Cr2 O3 O1 26 26 34.51(7) ?
    Cr2 O3 O1 17_665 26 34.51(7) ?
    Zr2 O3 O1 . 26 149.79(7) ?
    O5 O3 O1 26 26 62.43(13) ?
    O5 O3 O1 17_665 26 62.43(13) ?
    O2 O3 O1 . 26 122.17(5) ?
    O2 O3 O1 10_564 26 122.17(5) ?
    O1 O3 O1 17_665 26 60.41(13) ?
    Cr2 O3 O1 26 . 131.59(6) ?
    Cr2 O3 O1 17_665 . 131.59(6) ?
    Zr2 O3 O1 . . 45.87(7) ?
    O5 O3 O1 26 . 111.89(9) ?
    O5 O3 O1 17_665 . 111.89(9) ?
    O2 O3 O1 . . 64.60(7) ?
    O2 O3 O1 10_564 . 64.60(7) ?
    O1 O3 O1 17_665 . 103.92(6) ?
    O1 O3 O1 26 . 164.33(12) ?
    Cr2 O3 O1 26 10_564 131.59(6) ?
    Cr2 O3 O1 17_665 10_564 131.59(6) ?
    Zr2 O3 O1 . 10_564 45.87(7) ?
    O5 O3 O1 26 10_564 111.89(9) ?
    O5 O3 O1 17_665 10_564 111.89(9) ?
    O2 O3 O1 . 10_564 64.60(7) ?
    O2 O3 O1 10_564 10_564 64.60(7) ?
    O1 O3 O1 17_665 10_564 164.33(12) ?
    O1 O3 O1 26 10_564 103.92(6) ?
    O1 O3 O1 . 10_564 91.75(14) ?
    Zr2 O4 Zr1 . 1_655 116.99(10) ?
    Zr2 O4 O2 . 10_564 57.75(8) ?
    Zr1 O4 O2 1_655 10_564 59.25(8) ?
    Zr2 O4 O4 . 10_564 51.31(6) ?
    Zr1 O4 O4 1_655 10_564 168.30(6) ?
    O2 O4 O4 10_564 10_564 109.06(8) ?
    Zr2 O4 O5 . 20_666 106.10(10) ?
    Zr1 O4 O5 1_655 20_666 127.62(9) ?
    O2 O4 O5 10_564 20_666 147.85(12) ?
    O4 O4 O5 10_564 20_666 61.86(7) ?
    Zr2 O4 O5 . 27_565 106.10(10) ?
    Zr1 O4 O5 1_655 27_565 127.62(9) ?
    O2 O4 O5 10_564 27_565 147.85(12) ?
    O4 O4 O5 10_564 27_565 61.86(7) ?
    O5 O4 O5 20_666 27_565 58.7(2) ?
    Zr2 O4 O2 . 20_766 147.12(7) ?
    Zr1 O4 O2 1_655 20_766 51.17(6) ?
    O2 O4 O2 10_564 20_766 102.41(10) ?
    O4 O4 O2 10_564 20_766 137.75(5) ?
    O5 O4 O2 20_666 20_766 76.45(7) ?
    O5 O4 O2 27_565 20_766 102.97(11) ?
    Zr2 O4 O2 . 27_565 147.12(7) ?
    Zr1 O4 O2 1_655 27_565 51.17(6) ?
    O2 O4 O2 10_564 27_565 102.41(10) ?
    O4 O4 O2 10_564 27_565 137.75(5) ?
    O5 O4 O2 20_666 27_565 102.97(11) ?
    O5 O4 O2 27_565 27_565 76.45(7) ?
    O2 O4 O2 20_766 27_565 55.75(10) ?
    Cr2 O5 O6 . 26_545 135.4(2) ?
    Cr2 O5 O6 . 17_565 135.4(2) ?
    O6 O5 O6 26_545 17_565 76.0(3) ?
    Cr2 O5 Cr1 . 17_565 134.5(3) ?
    O6 O5 Cr1 26_545 17_565 42.33(18) ?
    O6 O5 Cr1 17_565 17_565 42.33(18) ?
    Cr2 O5 O3 . 17_665 39.56(14) ?
    O6 O5 O3 26_545 17_665 109.6(2) ?
    O6 O5 O3 17_565 17_665 109.6(2) ?
    Cr1 O5 O3 17_565 17_665 94.9(2) ?
    Cr2 O5 O1 . . 36.01(10) ?
    O6 O5 O1 26_545 . 171.4(2) ?
    O6 O5 O1 17_565 . 111.11(14) ?
    Cr1 O5 O1 17_565 . 140.81(15) ?
    O3 O5 O1 17_665 . 64.04(14) ?
    Cr2 O5 O1 . 10_554 36.01(10) ?
    O6 O5 O1 26_545 10_554 111.11(14) ?
    O6 O5 O1 17_565 10_554 171.4(2) ?
    Cr1 O5 O1 17_565 10_554 140.81(15) ?
    O3 O5 O1 17_665 10_554 64.04(14) ?
    O1 O5 O1 . 10_554 61.37(15) ?
    Cr2 O5 O5 . 10_454 172.82(19) ?
    O6 O5 O5 26_545 10_454 48.35(16) ?
    O6 O5 O5 17_565 10_454 48.35(16) ?
    Cr1 O5 O5 17_565 10_454 52.69(13) ?
    O3 O5 O5 17_665 10_454 147.61(14) ?
    O1 O5 O5 . 10_454 140.01(10) ?
    O1 O5 O5 10_554 10_454 140.01(10) ?
    Cr2 O5 O4 . 20_656 113.3(2) ?
    O6 O5 O4 26_545 20_656 105.9(2) ?
    O6 O5 O4 17_565 20_656 72.2(2) ?
    Cr1 O5 O4 17_565 20_656 106.59(18) ?
    O3 O5 O4 17_665 20_656 143.78(15) ?
    O1 O5 O4 . 20_656 81.31(11) ?
    O1 O5 O4 10_554 20_656 109.28(18) ?
    O5 O5 O4 10_454 20_656 60.63(10) ?
    Cr2 O5 O4 . 27_465 113.3(2) ?
    O6 O5 O4 26_545 27_465 72.2(2) ?
    O6 O5 O4 17_565 27_465 105.9(2) ?
    Cr1 O5 O4 17_565 27_465 106.59(18) ?
    O3 O5 O4 17_665 27_465 143.78(15) ?
    O1 O5 O4 . 27_465 109.28(18) ?
    O1 O5 O4 10_554 27_465 81.31(11) ?
    O5 O5 O4 10_454 27_465 60.63(10) ?
    O4 O5 O4 20_656 27_465 56.27(13) ?
    Cr2 O5 O6 . . 122.03(16) ?
    O6 O5 O6 26_545 . 86.56(17) ?
    O6 O5 O6 17_565 . 13.39(18) ?
    Cr1 O5 O6 17_565 . 48.28(13) ?
    O3 O5 O6 17_665 . 98.43(15) ?
    O1 O5 O6 . . 99.85(10) ?
    O1 O5 O6 10_554 . 158.03(19) ?
    O5 O5 O6 10_454 . 61.65(12) ?
    O4 O5 O6 20_656 . 76.45(13) ?
    O4 O5 O6 27_465 . 117.68(19) ?
    Cr2 O5 O6 . 10_454 122.03(16) ?
    O6 O5 O6 26_545 10_454 13.39(18) ?
    O6 O5 O6 17_565 10_454 86.56(17) ?
    Cr1 O5 O6 17_565 10_454 48.28(13) ?
    O3 O5 O6 17_665 10_454 98.43(15) ?
    O1 O5 O6 . 10_454 158.03(19) ?
    O1 O5 O6 10_554 10_454 99.85(10) ?
    O5 O5 O6 10_454 10_454 61.65(12) ?
    O4 O5 O6 20_656 10_454 117.68(19) ?
    O4 O5 O6 27_465 10_454 76.45(13) ?
    O6 O5 O6 . 10_454 95.6(2) ?
    O6 O6 Cr1 17_565 . 114.0(7) ?
    O6 O6 O5 17_565 26 138.14(17) ?
    Cr1 O6 O5 . 26 75.6(2) ?
    O6 O6 O5 17_565 17_565 138.14(16) ?
    Cr1 O6 O5 . 17_565 75.6(2) ?
    O5 O6 O5 26 17_565 83.3(3) ?
    O6 O6 Cr1 17_565 17_565 41.2(5) ?
    Cr1 O6 Cr1 . 17_565 155.2(4) ?
    O5 O6 Cr1 26 17_565 121.4(2) ?
    O5 O6 Cr1 17_565 17_565 121.4(2) ?
    O6 O6 O6 17_565 10_464 150.1(6) ?
    Cr1 O6 O6 . 10_464 36.1(2) ?
    O5 O6 O6 26 10_464 51.98(16) ?
    O5 O6 O6 17_565 10_464 51.98(16) ?
    Cr1 O6 O6 17_565 10_464 168.69(15) ?
    O6 O6 O2 17_565 . 91.6(6) ?
    Cr1 O6 O2 . . 35.66(10) ?
    O5 O6 O2 26 . 73.3(2) ?
    O5 O6 O2 17_565 . 110.5(3) ?
    Cr1 O6 O2 17_565 . 126.8(2) ?
    O6 O6 O2 10_464 . 62.52(13) ?
    O6 O6 O2 17_565 10_464 91.6(6) ?
    Cr1 O6 O2 . 10_464 35.66(10) ?
    O5 O6 O2 26 10_464 110.5(2) ?
    O5 O6 O2 17_565 10_464 73.3(2) ?
    Cr1 O6 O2 17_565 10_464 126.8(2) ?
    O6 O6 O2 10_464 10_464 62.52(13) ?
    O2 O6 O2 . 10_464 57.35(14) ?
    O6 O6 O5 17_565 . 28.47(12) ?
    Cr1 O6 O5 . . 108.6(2) ?
    O5 O6 O5 26 . 110.0(2) ?
    O5 O6 O5 17_565 . 166.61(18) ?
    Cr1 O6 O5 17_565 . 50.69(15) ?
    O6 O6 O5 10_464 . 137.81(12) ?
    O2 O6 O5 . . 76.10(13) ?
    O2 O6 O5 10_464 . 102.4(2) ?
    O6 O6 O5 17_565 10_454 28.47(12) ?
    Cr1 O6 O5 . 10_454 108.6(2) ?
    O5 O6 O5 26 10_454 166.61(18) ?
    O5 O6 O5 17_565 10_454 110.0(2) ?
    Cr1 O6 O5 17_565 10_454 50.69(15) ?
    O6 O6 O5 10_464 10_454 137.81(12) ?
    O2 O6 O5 . 10_454 102.4(2) ?
    O2 O6 O5 10_464 10_454 76.09(13) ?
    O5 O6 O5 . 10_454 56.7(2) ?
