##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# 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                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Potassium scandium niobate hydroxide
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'H1.75 K3 Nb2.13 O9 Sc0.88'
_chemical_formula_iupac     'K3 (Sc0.875 Nb0.125) Nb2 O9 H1.75'
_chemical_formula_weight     499.84
_chemical_melting_point     ?
_symmetry_cell_setting     Hexagonal
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_space_group_name_Hall     '-P 6c 2c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    '-x, -y, z+1/2'
    'y, -x+y, z+1/2'
    'x-y, x, z+1/2'
    'y, x, -z'
    'x-y, -y, -z'
    '-x, -x+y, -z'
    '-y, -x, -z+1/2'
    '-x+y, y, -z+1/2'
    'x, x-y, -z+1/2'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    'x, y, -z-1/2'
    '-y, x-y, -z-1/2'
    '-x+y, -x, -z-1/2'
    '-y, -x, z'
    '-x+y, y, z'
    'x, x-y, z'
    'y, x, z-1/2'
    'x-y, -y, z-1/2'
    '-x, -x+y, z-1/2'
_cell_length_a     5.8416(15)
_cell_length_b     5.8416(15)
_cell_length_c     14.604(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     431.6(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2200
_cell_measurement_theta_min     2.79
_cell_measurement_theta_max     25.34
_cell_measurement_temperature     298.15
_exptl_crystal_description     'Tapering Hexagonal Rod'
_exptl_crystal_colour     Colorless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     3.846
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     473
_exptl_absorpt_coefficient_mu     4.917
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.2559
_exptl_absorpt_correction_T_max     0.2977
_exptl_special_details
;
;
_diffrn_ambient_temperature     298.15(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku AFC-8S Mercury CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     14.6306
_diffrn_reflns_number     3318
_diffrn_reflns_av_R_equivalents     0.0276
_diffrn_reflns_av_sigmaI/netI     0.0149
_diffrn_reflns_theta_min     2.79
_diffrn_reflns_theta_max     25.34
_diffrn_reflns_theta_full     25.34
_diffrn_measured_fraction_theta_max     0.962
_diffrn_measured_fraction_theta_full     0.962
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     178
_reflns_number_gt     170
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0289
_refine_ls_R_factor_gt     0.0275
_refine_ls_wR_factor_gt     0.0792
_refine_ls_wR_factor_ref     0.0810
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.023
_refine_ls_number_reflns     178
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0530P)²+2.9407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.006
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     1.037
_refine_diff_density_min     -0.782
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Sc' 'Sc' 0.2519 0.3716
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Nb' 'Nb' -2.0727 0.6215
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
                 'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_cell_refinement
                 'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_data_reduction
                 'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_structure_solution     'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_molecular_graphics     'Diamond (Brandenburg, 1999)'
_computing_publication_material     'SHELXTL (Version 6.10; Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    Nb Nb2 0.3333 0.6667 0.35759(5) 0.0064(4) Uani d S 1 . .
    O O2 0.4839(7) 0.9679(13) 0.2500 0.0258(15) Uani d S 1 . .
    H H1 0.5700 1.1388 0.2500 0.100 Uiso d SP 0.58 . .
    K K1 0.6667 1.3333 0.41124(18) 0.0187(7) Uani d S 1 . .
    O O1 0.6608(7) 0.8304(3) 0.4165(2) 0.0133(9) Uani d S 1 . .
    Sc Sc1 1.0000 1.0000 0.5000 0.0097(6) Uani d SP 0.88 . .
    Nb Nb1 1.0000 1.0000 0.5000 0.0097(6) Uani d SP 0.13 . .
    K K2 1.0000 1.0000 0.2500 0.0388(11) Uani d S 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Nb2 O1 2_665 1.867(3) ?
    Nb2 O1 . 1.867(3) ?
    Nb2 O1 3_565 1.867(3) ?
    Nb2 O2 2_665 2.189(5) ?
    Nb2 O2 . 2.189(5) ?
    Nb2 O2 3_565 2.189(5) ?
    Nb2 Nb2 16_556 3.1423(19) ?
    Nb2 K1 13_676 3.376(3) ?
    Nb2 K1 . 3.4625(11) ?
    Nb2 K1 1_445 3.4625(11) ?
    Nb2 K1 1_545 3.4625(11) ?
    Nb2 K2 1_455 3.7207(9) ?
    O2 Nb2 16_556 2.189(5) ?
    O2 K2 . 2.9253(8) ?
    O2 K2 1_455 2.9253(8) ?
    O2 K1 . 2.994(5) ?
    O2 K1 16_556 2.994(5) ?
    K1 O1 . 2.9220(8) ?
    K1 O1 2_775 2.9220(8) ?
    K1 O1 3_675 2.9220(8) ?
    K1 O1 3_575 2.9220(8) ?
    K1 O1 2_665 2.9220(8) ?
    K1 O1 1_565 2.9220(8) ?
    K1 O2 2_775 2.994(5) ?
    K1 O2 3_575 2.994(5) ?
    K1 O1 14_566 3.012(4) ?
    K1 O1 15_666 3.012(4) ?
    K1 O1 13_676 3.012(4) ?
    O1 Sc1 . 2.105(3) ?
    O1 K1 1_545 2.9220(8) ?
    O1 K2 . 2.976(4) ?
    O1 K1 13_676 3.012(4) ?
    Sc1 O1 13_776 2.105(3) ?
    Sc1 O1 2_765 2.105(3) ?
    Sc1 O1 3_675 2.105(3) ?
    Sc1 O1 14_566 2.105(3) ?
    Sc1 O1 15_656 2.105(3) ?
    Sc1 K1 13_776 3.6132(13) ?
    Sc1 K1 1_545 3.6132(13) ?
    Sc1 K1 13_786 3.6132(13) ?
    Sc1 K1 13_676 3.6132(13) ?
    Sc1 K1 1_655 3.6132(13) ?
    K2 O2 3_675 2.9253(8) ?
    K2 O2 3_565 2.9253(8) ?
    K2 O2 1_655 2.9253(8) ?
    K2 O2 2_765 2.9253(8) ?
    K2 O2 2_775 2.9253(8) ?
    K2 O1 16_556 2.976(4) ?
    K2 O1 3_675 2.976(4) ?
    K2 O1 17_766 2.976(4) ?
    K2 O1 2_765 2.976(4) ?
    K2 O1 18_676 2.976(4) ?
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
    O1 Nb2 O1 2_665 . 100.45(14) ?
    O1 Nb2 O1 2_665 3_565 100.45(14) ?
    O1 Nb2 O1 . 3_565 100.45(14) ?
    O1 Nb2 O2 2_665 2_665 91.26(12) ?
    O1 Nb2 O2 . 2_665 161.57(17) ?
    O1 Nb2 O2 3_565 2_665 91.26(13) ?
    O1 Nb2 O2 2_665 . 91.26(12) ?
    O1 Nb2 O2 . . 91.26(13) ?
    O1 Nb2 O2 3_565 . 161.57(17) ?
    O2 Nb2 O2 2_665 . 74.2(2) ?
    O1 Nb2 O2 2_665 3_565 161.57(17) ?
    O1 Nb2 O2 . 3_565 91.26(12) ?
    O1 Nb2 O2 3_565 3_565 91.26(12) ?
    O2 Nb2 O2 2_665 3_565 74.2(2) ?
    O2 Nb2 O2 . 3_565 74.2(2) ?
    O1 Nb2 Nb2 2_665 16_556 117.45(11) ?
    O1 Nb2 Nb2 . 16_556 117.45(12) ?
    O1 Nb2 Nb2 3_565 16_556 117.45(12) ?
    O2 Nb2 Nb2 2_665 16_556 44.12(13) ?
    O2 Nb2 Nb2 . 16_556 44.12(13) ?
    O2 Nb2 Nb2 3_565 16_556 44.12(13) ?
    O1 Nb2 K1 2_665 13_676 62.55(11) ?
    O1 Nb2 K1 . 13_676 62.55(12) ?
    O1 Nb2 K1 3_565 13_676 62.55(12) ?
    O2 Nb2 K1 2_665 13_676 135.88(13) ?
    O2 Nb2 K1 . 13_676 135.88(13) ?
    O2 Nb2 K1 3_565 13_676 135.88(13) ?
    Nb2 Nb2 K1 16_556 13_676 180.0 ?
    O1 Nb2 K1 2_665 . 57.55(2) ?
    O1 Nb2 K1 . . 57.55(2) ?
    O1 Nb2 K1 3_565 . 139.47(12) ?
    O2 Nb2 K1 2_665 . 120.10(4) ?
    O2 Nb2 K1 . . 58.95(14) ?
    O2 Nb2 K1 3_565 . 120.10(4) ?
    Nb2 Nb2 K1 16_556 . 103.08(5) ?
    K1 Nb2 K1 13_676 . 76.92(5) ?
    O1 Nb2 K1 2_665 1_445 57.55(2) ?
    O1 Nb2 K1 . 1_445 139.47(12) ?
    O1 Nb2 K1 3_565 1_445 57.55(2) ?
    O2 Nb2 K1 2_665 1_445 58.95(14) ?
    O2 Nb2 K1 . 1_445 120.10(4) ?
    O2 Nb2 K1 3_565 1_445 120.10(4) ?
    Nb2 Nb2 K1 16_556 1_445 103.08(5) ?
    K1 Nb2 K1 13_676 1_445 76.92(5) ?
    K1 Nb2 K1 . 1_445 115.04(3) ?
    O1 Nb2 K1 2_665 1_545 139.47(12) ?
    O1 Nb2 K1 . 1_545 57.55(2) ?
    O1 Nb2 K1 3_565 1_545 57.55(2) ?
    O2 Nb2 K1 2_665 1_545 120.10(4) ?
    O2 Nb2 K1 . 1_545 120.10(4) ?
    O2 Nb2 K1 3_565 1_545 58.95(13) ?
    Nb2 Nb2 K1 16_556 1_545 103.08(5) ?
    K1 Nb2 K1 13_676 1_545 76.92(5) ?
    K1 Nb2 K1 . 1_545 115.04(3) ?
    K1 Nb2 K1 1_445 1_545 115.04(3) ?
    O1 Nb2 K2 2_665 1_455 52.42(11) ?
    O1 Nb2 K2 . 1_455 126.64(2) ?
    O1 Nb2 K2 3_565 1_455 126.64(2) ?
    O2 Nb2 K2 2_665 1_455 51.781(10) ?
    O2 Nb2 K2 . 1_455 51.781(10) ?
    O2 Nb2 K2 3_565 1_455 109.15(13) ?
    Nb2 Nb2 K2 16_556 1_455 65.021(15) ?
    K1 Nb2 K2 13_676 1_455 114.979(15) ?
    K1 Nb2 K2 . 1_455 69.76(2) ?
    K1 Nb2 K2 1_445 1_455 69.76(2) ?
    K1 Nb2 K2 1_545 1_455 168.10(5) ?
    Nb2 O2 Nb2 16_556 . 91.8(3) ?
    Nb2 O2 K2 16_556 . 92.22(9) ?
    Nb2 O2 K2 . . 92.22(9) ?
    Nb2 O2 K2 16_556 1_455 92.22(9) ?
    Nb2 O2 K2 . 1_455 92.22(9) ?
    K2 O2 K2 . 1_455 173.6(3) ?
    Nb2 O2 K1 16_556 . 174.0(2) ?
    Nb2 O2 K1 . . 82.26(5) ?
    K2 O2 K1 . . 88.03(9) ?
    K2 O2 K1 1_455 . 88.03(9) ?
    Nb2 O2 K1 16_556 16_556 82.26(5) ?
    Nb2 O2 K1 . 16_556 174.0(2) ?
    K2 O2 K1 . 16_556 88.03(9) ?
    K2 O2 K1 1_455 16_556 88.03(9) ?
    K1 O2 K1 . 16_556 103.7(2) ?
    O1 K1 O1 . 2_775 119.932(9) ?
    O1 K1 O1 . 3_675 61.15(13) ?
    O1 K1 O1 2_775 3_675 58.81(13) ?
    O1 K1 O1 . 3_575 119.931(10) ?
    O1 K1 O1 2_775 3_575 119.931(9) ?
    O1 K1 O1 3_675 3_575 176.77(19) ?
    O1 K1 O1 . 2_665 58.81(13) ?
    O1 K1 O1 2_775 2_665 176.77(18) ?
    O1 K1 O1 3_675 2_665 119.931(9) ?
    O1 K1 O1 3_575 2_665 61.15(14) ?
    O1 K1 O1 . 1_565 176.77(18) ?
    O1 K1 O1 2_775 1_565 61.15(13) ?
    O1 K1 O1 3_675 1_565 119.931(10) ?
    O1 K1 O1 3_575 1_565 58.81(13) ?
    O1 K1 O1 2_665 1_565 119.931(9) ?
    O1 K1 O2 . . 58.86(11) ?
    O1 K1 O2 2_775 . 123.51(14) ?
    O1 K1 O2 3_675 . 91.55(9) ?
    O1 K1 O2 3_575 . 91.55(9) ?
    O1 K1 O2 2_665 . 58.86(11) ?
    O1 K1 O2 1_565 . 123.51(13) ?
    O1 K1 O2 . 2_775 91.55(9) ?
    O1 K1 O2 2_775 2_775 58.86(12) ?
    O1 K1 O2 3_675 2_775 58.86(11) ?
    O1 K1 O2 3_575 2_775 123.51(13) ?
    O1 K1 O2 2_665 2_775 123.51(14) ?
    O1 K1 O2 1_565 2_775 91.55(9) ?
    O2 K1 O2 . 2_775 64.66(17) ?
    O1 K1 O2 . 3_575 123.51(14) ?
    O1 K1 O2 2_775 3_575 91.55(9) ?
    O1 K1 O2 3_675 3_575 123.51(14) ?
    O1 K1 O2 3_575 3_575 58.86(11) ?
    O1 K1 O2 2_665 3_575 91.55(9) ?
    O1 K1 O2 1_565 3_575 58.86(11) ?
    O2 K1 O2 . 3_575 64.66(17) ?
    O2 K1 O2 2_775 3_575 64.66(17) ?
    O1 K1 O1 . 14_566 60.31(12) ?
    O1 K1 O1 2_775 14_566 88.42(9) ?
    O1 K1 O1 3_675 14_566 60.31(12) ?
    O1 K1 O1 3_575 14_566 117.19(9) ?
    O1 K1 O1 2_665 14_566 88.42(9) ?
    O1 K1 O1 1_565 14_566 117.19(9) ?
    O2 K1 O1 . 14_566 119.15(10) ?
    O2 K1 O1 2_775 14_566 119.15(10) ?
    O2 K1 O1 3_575 14_566 175.23(13) ?
    O1 K1 O1 . 15_666 117.19(9) ?
    O1 K1 O1 2_775 15_666 60.31(12) ?
    O1 K1 O1 3_675 15_666 88.42(9) ?
    O1 K1 O1 3_575 15_666 88.42(9) ?
    O1 K1 O1 2_665 15_666 117.19(9) ?
    O1 K1 O1 1_565 15_666 60.31(12) ?
    O2 K1 O1 . 15_666 175.23(13) ?
    O2 K1 O1 2_775 15_666 119.15(10) ?
    O2 K1 O1 3_575 15_666 119.15(10) ?
    O1 K1 O1 14_566 15_666 56.89(11) ?
    O1 K1 O1 . 13_676 88.42(9) ?
    O1 K1 O1 2_775 13_676 117.19(9) ?
    O1 K1 O1 3_675 13_676 117.19(9) ?
    O1 K1 O1 3_575 13_676 60.31(12) ?
    O1 K1 O1 2_665 13_676 60.31(12) ?
    O1 K1 O1 1_565 13_676 88.42(9) ?
    O2 K1 O1 . 13_676 119.15(10) ?
    O2 K1 O1 2_775 13_676 175.23(13) ?
    O2 K1 O1 3_575 13_676 119.15(10) ?
    O1 K1 O1 14_566 13_676 56.89(11) ?
    O1 K1 O1 15_666 13_676 56.89(11) ?
    Nb2 O1 Sc1 . . 172.0(2) ?
    Nb2 O1 K1 . . 89.82(7) ?
    Sc1 O1 K1 . . 90.40(8) ?
    Nb2 O1 K1 . 1_545 89.82(7) ?
    Sc1 O1 K1 . 1_545 90.40(8) ?
    K1 O1 K1 . 1_545 176.77(19) ?
    Nb2 O1 K2 . . 97.77(14) ?
    Sc1 O1 K2 . . 90.18(12) ?
    K1 O1 K2 . . 88.43(9) ?
    K1 O1 K2 1_545 . 88.43(9) ?
    Nb2 O1 K1 . 13_676 84.08(13) ?
    Sc1 O1 K1 . 13_676 87.97(12) ?
    K1 O1 K1 . 13_676 91.58(9) ?
    K1 O1 K1 1_545 13_676 91.58(9) ?
    K2 O1 K1 . 13_676 178.15(13) ?
    O1 Sc1 O1 . 13_776 180.0000(10)
                                  ?
    O1 Sc1 O1 . 2_765 89.81(14) ?
    O1 Sc1 O1 13_776 2_765 90.19(14) ?
    O1 Sc1 O1 . 3_675 89.81(14) ?
    O1 Sc1 O1 13_776 3_675 90.19(14) ?
    O1 Sc1 O1 2_765 3_675 89.81(14) ?
    O1 Sc1 O1 . 14_566 90.19(14) ?
    O1 Sc1 O1 13_776 14_566 89.81(14) ?
    O1 Sc1 O1 2_765 14_566 180.0 ?
    O1 Sc1 O1 3_675 14_566 90.19(14) ?
    O1 Sc1 O1 . 15_656 90.19(14) ?
    O1 Sc1 O1 13_776 15_656 89.81(14) ?
    O1 Sc1 O1 2_765 15_656 90.19(14) ?
    O1 Sc1 O1 3_675 15_656 180.0 ?
    O1 Sc1 O1 14_566 15_656 89.81(14) ?
    O1 Sc1 K1 . . 53.967(19) ?
    O1 Sc1 K1 13_776 . 126.03(2) ?
    O1 Sc1 K1 2_765 . 123.58(10) ?
    O1 Sc1 K1 3_675 . 53.967(19) ?
    O1 Sc1 K1 14_566 . 56.42(10) ?
    O1 Sc1 K1 15_656 . 126.03(2) ?
    O1 Sc1 K1 . 13_776 126.03(2) ?
    O1 Sc1 K1 13_776 13_776 53.967(19) ?
    O1 Sc1 K1 2_765 13_776 56.42(10) ?
    O1 Sc1 K1 3_675 13_776 126.03(2) ?
    O1 Sc1 K1 14_566 13_776 123.58(10) ?
    O1 Sc1 K1 15_656 13_776 53.967(19) ?
    K1 Sc1 K1 . 13_776 180.00(8) ?
    O1 Sc1 K1 . 1_545 53.97(2) ?
    O1 Sc1 K1 13_776 1_545 126.033(19) ?
    O1 Sc1 K1 2_765 1_545 53.97(2) ?
    O1 Sc1 K1 3_675 1_545 123.58(10) ?
    O1 Sc1 K1 14_566 1_545 126.03(2) ?
    O1 Sc1 K1 15_656 1_545 56.42(10) ?
    K1 Sc1 K1 . 1_545 107.88(4) ?
    K1 Sc1 K1 13_776 1_545 72.12(4) ?
    O1 Sc1 K1 . 13_786 126.033(19) ?
    O1 Sc1 K1 13_776 13_786 53.97(2) ?
    O1 Sc1 K1 2_765 13_786 126.03(2) ?
    O1 Sc1 K1 3_675 13_786 56.42(10) ?
    O1 Sc1 K1 14_566 13_786 53.97(2) ?
    O1 Sc1 K1 15_656 13_786 123.58(10) ?
    K1 Sc1 K1 . 13_786 72.12(4) ?
    K1 Sc1 K1 13_776 13_786 107.88(4) ?
    K1 Sc1 K1 1_545 13_786 180.0 ?
    O1 Sc1 K1 . 13_676 56.42(10) ?
    O1 Sc1 K1 13_776 13_676 123.58(10) ?
    O1 Sc1 K1 2_765 13_676 126.03(2) ?
    O1 Sc1 K1 3_675 13_676 126.03(2) ?
    O1 Sc1 K1 14_566 13_676 53.97(2) ?
    O1 Sc1 K1 15_656 13_676 53.97(2) ?
    K1 Sc1 K1 . 13_676 72.12(4) ?
    K1 Sc1 K1 13_776 13_676 107.88(4) ?
    K1 Sc1 K1 1_545 13_676 72.12(4) ?
    K1 Sc1 K1 13_786 13_676 107.88(4) ?
    O1 Sc1 K1 . 1_655 123.58(10) ?
    O1 Sc1 K1 13_776 1_655 56.42(10) ?
    O1 Sc1 K1 2_765 1_655 53.97(2) ?
    O1 Sc1 K1 3_675 1_655 53.97(2) ?
    O1 Sc1 K1 14_566 1_655 126.03(2) ?
    O1 Sc1 K1 15_656 1_655 126.03(2) ?
    K1 Sc1 K1 . 1_655 107.88(4) ?
    K1 Sc1 K1 13_776 1_655 72.12(4) ?
    K1 Sc1 K1 1_545 1_655 107.88(4) ?
    K1 Sc1 K1 13_786 1_655 72.12(4) ?
    K1 Sc1 K1 13_676 1_655 180.0 ?
    O2 K2 O2 3_675 3_565 173.6(3) ?
    O2 K2 O2 3_675 1_655 66.4(3) ?
    O2 K2 O2 3_565 1_655 120.0000(10)
                                    ?
    O2 K2 O2 3_675 . 120.0 ?
    O2 K2 O2 3_565 . 53.6(3) ?
    O2 K2 O2 1_655 . 173.6(3) ?
    O2 K2 O2 3_675 2_765 120.000(2) ?
    O2 K2 O2 3_565 2_765 66.4(3) ?
    O2 K2 O2 1_655 2_765 53.6(3) ?
    O2 K2 O2 . 2_765 120.000(2) ?
    O2 K2 O2 3_675 2_775 53.6(3) ?
    O2 K2 O2 3_565 2_775 120.0000(10)
                                    ?
    O2 K2 O2 1_655 2_775 120.0 ?
    O2 K2 O2 . 2_775 66.4(3) ?
    O2 K2 O2 2_765 2_775 173.6(3) ?
    O2 K2 O1 3_675 16_556 118.86(7) ?
    O2 K2 O1 3_565 16_556 59.03(7) ?
    O2 K2 O1 1_655 16_556 118.86(7) ?
    O2 K2 O1 . 16_556 59.03(7) ?
    O2 K2 O1 2_765 16_556 91.84(8) ?
    O2 K2 O1 2_775 16_556 91.84(8) ?
    O2 K2 O1 3_675 3_675 59.03(7) ?
    O2 K2 O1 3_565 3_675 118.86(7) ?
    O2 K2 O1 1_655 3_675 91.84(8) ?
    O2 K2 O1 . 3_675 91.84(8) ?
    O2 K2 O1 2_765 3_675 118.86(7) ?
    O2 K2 O1 2_775 3_675 59.03(7) ?
    O1 K2 O1 16_556 3_675 146.49(6) ?
    O2 K2 O1 3_675 17_766 91.84(8) ?
    O2 K2 O1 3_565 17_766 91.84(8) ?
    O2 K2 O1 1_655 17_766 59.03(7) ?
    O2 K2 O1 . 17_766 118.86(7) ?
    O2 K2 O1 2_765 17_766 59.03(7) ?
    O2 K2 O1 2_775 17_766 118.86(7) ?
    O1 K2 O1 16_556 17_766 59.92(11) ?
    O1 K2 O1 3_675 17_766 146.49(6) ?
    O2 K2 O1 3_675 2_765 91.84(8) ?
    O2 K2 O1 3_565 2_765 91.84(8) ?
    O2 K2 O1 1_655 2_765 59.03(7) ?
    O2 K2 O1 . 2_765 118.86(7) ?
    O2 K2 O1 2_765 2_765 59.03(7) ?
    O2 K2 O1 2_775 2_765 118.86(7) ?
    O1 K2 O1 16_556 2_765 146.49(6) ?
    O1 K2 O1 3_675 2_765 59.92(11) ?
    O1 K2 O1 17_766 2_765 109.57(13) ?
    O2 K2 O1 3_675 18_676 59.03(7) ?
    O2 K2 O1 3_565 18_676 118.86(7) ?
    O2 K2 O1 1_655 18_676 91.84(8) ?
    O2 K2 O1 . 18_676 91.84(8) ?
    O2 K2 O1 2_765 18_676 118.86(7) ?
    O2 K2 O1 2_775 18_676 59.03(7) ?
    O1 K2 O1 16_556 18_676 59.92(11) ?
    O1 K2 O1 3_675 18_676 109.57(13) ?
    O1 K2 O1 17_766 18_676 59.92(11) ?
    O1 K2 O1 2_765 18_676 146.49(6) ?
    O2 K2 O1 3_675 . 118.86(7) ?
    O2 K2 O1 3_565 . 59.03(7) ?
    O2 K2 O1 1_655 . 118.86(7) ?
    O2 K2 O1 . . 59.03(7) ?
    O2 K2 O1 2_765 . 91.84(8) ?
    O2 K2 O1 2_775 . 91.84(8) ?
    O1 K2 O1 16_556 . 109.57(13) ?
    O1 K2 O1 3_675 . 59.92(11) ?
    O1 K2 O1 17_766 . 146.49(6) ?
    O1 K2 O1 2_765 . 59.92(11) ?
    O1 K2 O1 18_676 . 146.49(6) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O2 H1 O2 3_575 0.86 2.49 3.1981(13) 140
    O2 H1 O2 2_775 0.86 2.49 3.1981(13) 140
data_global
_journal_date_recd_electronic     2009-01-20
_journal_date_accepted     2009-03-13
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     i27
_journal_page_last     i29
_journal_paper_category     FI
_journal_coeditor_code     LG3008
_publ_contact_author_name     'Kolis, Joseph'
_publ_contact_author_address
; ?
;
_publ_contact_author_email     kjoseph@clemson.edu
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
K₃(Sc~0.875~Nb~0.125~)Nb₂O₉H~1.75~: a new scandium niobate with unique
cage structures
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mann, Matthew' .
;
Department of Chemistry
Clemson University
SC 29634
USA
;
    'Kolis, Joseph' .
;
Department of Chemistry
Clemson University
SC 29634
USA
;
    'VanDerveer, Don' .
;
Department of Chemistry
Clemson University
SC 29634
USA
;
_publ_section_synopsis
;
The structure of the title compound contains two unique cages built with a
hydrogen-bond network and octahedral enivironments of niobium and scandium to
encapsulate the potassium cations.
;
