Growth, crystal structure and IR luminescence of KSrY1–xErx(BO3)2

Kuznetsov, A.B.; Kokh, K.A.; Gorelova, L.A.; Sofich, D.O.; Sagatov, N.; Gavryushkin, P.N.; Vereshchagin, O.S.; Bocharov, V.N.; Shevchenko, V.S.; Kokh, A.E.

doi:10.1107/S205252062400177X

Growth, crystal structure and IR luminescence of KSrY_1–xEr_x(BO₃)₂

A. B. Kuznetsov, K. A. Kokh, L. A. Gorelova, D. O. Sofich, N. Sagatov, P. N. Gavryushkin, O. S. Vereshchagin, V. N. Bocharov, V. S. Shevchenko and A. E. Kokh

A series of novel KSrY_1–xEr_x(BO₃)₂ (x = 0–1) phosphors that emit near-infrared radiation was synthesized using solid-state methods. Pure Y and Er crystals were grown using a KF flux via the top-seeded solution growth technique. In situ high-temperature single crystal X-ray diffraction, Raman spectroscopy and DFT calculations were used for characterization. Within the series, a polymorphic phase transition from space group P2₁/m to R3m was discovered between 550 and 600°C. The concentration dependence of the luminescence intensity was measured for the samples. A strong emission of Er³⁺ electron transition ⁴I_13/2 → ⁴I_15/2 was detected within the 1529–1549 nm range, with the maximum observed for the KSrY_0.4Er_0.6(BO₃)₂ composition.

Keywords: crystal growth; Raman; HT-SCXRD; DFT; luminescence.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S205252062400177X/yh5030sup1.cif Contains datablocks KSrY_300K, KSrY_873K2, KSrY_300K-after.cif
	Structure factor file (CIF format) https://doi.org/10.1107/S205252062400177X/yh5030KSrY_300Ksup2.hkl Contains datablock KSrY_300K
	Structure factor file (CIF format) https://doi.org/10.1107/S205252062400177X/yh5030KSrY_873K2sup3.hkl Contains datablock KSrY_873K2
	Structure factor file (CIF format) https://doi.org/10.1107/S205252062400177X/yh5030KSrY_300K-after.cifsup4.hkl Contains datablock KSrY_300K-after.cif
	Portable Document Format (PDF) file https://doi.org/10.1107/S205252062400177X/yh5030sup5.pdf Figs S1-S6, Tables S1 and S2

CCDC references: 2297551; 2297553; 2301869

Computing details top

(KSrY_300K) top

Crystal data top

B₂KO₆SrY	F(000) = 308
M_r = 333.25	D_x = 3.806 Mg m⁻³
Monoclinic, P2₁/m	Mo Kα radiation, λ = 0.71073 Å
a = 6.5888 (4) Å	Cell parameters from 5687 reflections
b = 5.3664 (3) Å	θ = 3.5–33.6°
c = 8.5293 (5) Å	µ = 19.78 mm⁻¹
β = 105.389 (6)°	T = 293 K
V = 290.77 (3) Å³	Plate, colorless
Z = 2

Data collection top

XtaLAB Synergy, Single source at home/near, HyPix diffractometer	R_int = 0.036
Radiation source: micro-focus sealed X-ray tube	θ_max = 33.6°, θ_min = 3.5°
5687 measured reflections	h = −10→8
1104 independent reflections	k = −7→7
1001 reflections with I > 2σ(I)	l = −12→12

Refinement top

Refinement on F²	61 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.043	w = 1/[σ²(F_o²) + (0.0679P)² + 3.9242P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.118	(Δ/σ)_max < 0.001
S = 0.94	Δρ_max = 3.49 e Å⁻³
1104 reflections	Δρ_min = −1.09 e Å⁻³

Special details top

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Y1	0.24028 (7)	0.750000	0.74603 (5)	0.00508 (16)
Sr1	0.82250 (9)	0.750000	0.95687 (7)	0.01085 (18)
K1	0.3326 (2)	0.250000	0.46984 (14)	0.0091 (2)
B1	0.5802 (11)	1.250000	0.8488 (8)	0.0086 (11)
B2	0.0779 (11)	0.750000	0.3270 (8)	0.0093 (11)
O1	−0.0112 (5)	0.4717 (6)	0.7537 (4)	0.0124 (6)
O2	0.2481 (7)	0.750000	1.0142 (5)	0.0126 (8)
O3	0.4997 (5)	1.0271 (6)	0.7831 (4)	0.0166 (6)
O4	0.2066 (8)	0.750000	0.4820 (5)	0.0144 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Y1	0.0058 (3)	0.0039 (3)	0.0047 (3)	0.000	0.00000 (18)	0.000
Sr1	0.0112 (3)	0.0089 (3)	0.0113 (3)	0.000	0.00088 (19)	0.000
K1	0.0112 (5)	0.0066 (5)	0.0071 (5)	0.000	−0.0016 (4)	0.000
B1	0.008 (2)	0.007 (3)	0.009 (3)	0.000	0.001 (2)	0.000
B2	0.010 (3)	0.007 (3)	0.011 (3)	0.000	0.003 (2)	0.000
O1	0.0142 (14)	0.0092 (13)	0.0118 (13)	−0.0059 (11)	0.0001 (10)	−0.0003 (11)
O2	0.016 (2)	0.013 (2)	0.0055 (17)	0.000	−0.0013 (15)	0.000
O3	0.0146 (14)	0.0084 (13)	0.0222 (16)	−0.0061 (12)	−0.0028 (12)	0.0001 (12)
O4	0.020 (2)	0.013 (2)	0.0061 (18)	0.000	−0.0018 (16)	0.000

Geometric parameters (Å, º) top

Y1—O4	2.204 (4)	Sr1—B1	3.133 (4)
Y1—O3ⁱ	2.224 (3)	Sr1—B1^xi	3.133 (4)
Y1—O3	2.224 (3)	Sr1—B2^xii	3.159 (7)
Y1—O1	2.245 (3)	K1—O4	2.8187 (16)
Y1—O1ⁱ	2.245 (3)	K1—O4^xi	2.8187 (16)
Y1—O2	2.274 (4)	K1—O1^xiii	2.865 (3)
Y1—Sr1ⁱⁱ	3.6658 (8)	K1—O1^iv	2.865 (3)
Y1—K1ⁱⁱⁱ	3.7254 (9)	K1—O3ⁱ	2.867 (4)
Y1—K1	3.7255 (9)	K1—O3^xi	2.867 (4)
Y1—K1^iv	3.7347 (13)	K1—O4^v	2.954 (5)
Y1—K1^v	3.7498 (14)	K1—O3^v	3.058 (4)
Y1—Sr1	3.7800 (8)	K1—O3^xiv	3.058 (4)
Sr1—O3	2.694 (3)	K1—B1^xi	3.211 (7)
Sr1—O3ⁱ	2.694 (3)	K1—B2^xi	3.227 (4)
Sr1—O2^vi	2.716 (5)	K1—B2	3.227 (4)
Sr1—O1^vii	2.725 (3)	B1—O3	1.367 (5)
Sr1—O1^viii	2.725 (3)	B1—O3^xv	1.367 (5)
Sr1—O1^vi	2.728 (3)	B1—O2^x	1.394 (8)
Sr1—O1^ix	2.728 (3)	B2—O4	1.368 (8)
Sr1—O2^viii	2.7455 (11)	B2—O1^iv	1.386 (5)
Sr1—O2^x	2.7455 (11)	B2—O1^xvi	1.386 (5)

O4—Y1—O3ⁱ	90.60 (13)	O1^xiii—K1—O1^iv	62.85 (13)
O4—Y1—O3	90.60 (13)	O4—K1—O3ⁱ	67.21 (11)
O3ⁱ—Y1—O3	83.93 (19)	O4^xi—K1—O3ⁱ	114.01 (12)
O4—Y1—O1	98.90 (13)	O1^xiii—K1—O3ⁱ	150.57 (11)
O3ⁱ—Y1—O1	95.53 (14)	O1^iv—K1—O3ⁱ	115.84 (9)
O3—Y1—O1	170.49 (12)	O4—K1—O3^xi	114.01 (12)
O4—Y1—O1ⁱ	98.90 (13)	O4^xi—K1—O3^xi	67.21 (11)
O3ⁱ—Y1—O1ⁱ	170.49 (12)	O1^xiii—K1—O3^xi	115.84 (9)
O3—Y1—O1ⁱ	95.53 (14)	O1^iv—K1—O3^xi	150.57 (11)
O1—Y1—O1ⁱ	83.43 (18)	O3ⁱ—K1—O3^xi	49.32 (14)
O4—Y1—O2	175.68 (17)	O4—K1—O4^v	107.27 (10)
O3ⁱ—Y1—O2	92.61 (13)	O4^xi—K1—O4^v	107.27 (10)
O3—Y1—O2	92.61 (13)	O1^xiii—K1—O4^v	130.05 (10)
O1—Y1—O2	77.92 (12)	O1^iv—K1—O4^v	130.05 (10)
O1ⁱ—Y1—O2	77.92 (12)	O3ⁱ—K1—O4^v	75.17 (11)
O4—Y1—Sr1ⁱⁱ	128.04 (13)	O3^xi—K1—O4^v	75.17 (11)
O3ⁱ—Y1—Sr1ⁱⁱ	125.39 (10)	O4—K1—O3^v	130.84 (12)
O3—Y1—Sr1ⁱⁱ	125.39 (10)	O4^xi—K1—O3^v	74.23 (11)
O1—Y1—Sr1ⁱⁱ	47.90 (9)	O1^xiii—K1—O3^v	67.59 (9)
O1ⁱ—Y1—Sr1ⁱⁱ	47.90 (9)	O1^iv—K1—O3^v	97.22 (10)
O2—Y1—Sr1ⁱⁱ	47.64 (12)	O3ⁱ—K1—O3^v	137.64 (6)
O4—Y1—K1ⁱⁱⁱ	48.92 (4)	O3^xi—K1—O3^v	109.46 (8)
O3ⁱ—Y1—K1ⁱⁱⁱ	108.86 (10)	O4^v—K1—O3^v	63.10 (10)
O3—Y1—K1ⁱⁱⁱ	50.21 (9)	O4—K1—O3^xiv	74.23 (11)
O1—Y1—K1ⁱⁱⁱ	138.01 (8)	O4^xi—K1—O3^xiv	130.84 (12)
O1ⁱ—Y1—K1ⁱⁱⁱ	77.57 (9)	O1^xiii—K1—O3^xiv	97.22 (10)
O2—Y1—K1ⁱⁱⁱ	132.22 (3)	O1^iv—K1—O3^xiv	67.59 (9)
Sr1ⁱⁱ—Y1—K1ⁱⁱⁱ	125.45 (2)	O3ⁱ—K1—O3^xiv	109.46 (9)
O4—Y1—K1	48.92 (4)	O3^xi—K1—O3^xiv	137.64 (6)
O3ⁱ—Y1—K1	50.21 (9)	O4^v—K1—O3^xiv	63.10 (10)
O3—Y1—K1	108.86 (10)	O3^v—K1—O3^xiv	58.19 (13)
O1—Y1—K1	77.57 (9)	O4—K1—B1^xi	92.23 (10)
O1ⁱ—Y1—K1	138.01 (8)	O4^xi—K1—B1^xi	92.23 (10)
O2—Y1—K1	132.22 (3)	O1^xiii—K1—B1^xi	139.32 (11)
Sr1ⁱⁱ—Y1—K1	125.45 (2)	O1^iv—K1—B1^xi	139.32 (11)
K1ⁱⁱⁱ—Y1—K1	92.15 (3)	O3ⁱ—K1—B1^xi	25.19 (7)
O4—Y1—K1^iv	71.43 (13)	O3^xi—K1—B1^xi	25.19 (7)
O3ⁱ—Y1—K1^iv	135.08 (9)	O4^v—K1—B1^xi	68.34 (16)
O3—Y1—K1^iv	135.08 (9)	O3^v—K1—B1^xi	121.86 (13)
O1—Y1—K1^iv	49.99 (8)	O3^xiv—K1—B1^xi	121.86 (13)
O1ⁱ—Y1—K1^iv	49.99 (8)	O4—K1—B2^xi	132.58 (15)
O2—Y1—K1^iv	104.25 (12)	O4^xi—K1—B2^xi	25.00 (14)
Sr1ⁱⁱ—Y1—K1^iv	56.61 (2)	O1^xiii—K1—B2^xi	25.42 (12)
K1ⁱⁱⁱ—Y1—K1^iv	90.08 (3)	O1^iv—K1—B2^xi	87.93 (13)
K1—Y1—K1^iv	90.08 (3)	O3ⁱ—K1—B2^xi	137.00 (15)
O4—Y1—K1^v	51.93 (13)	O3^xi—K1—B2^xi	92.15 (13)
O3ⁱ—Y1—K1^v	54.63 (10)	O4^v—K1—B2^xi	117.69 (12)
O3—Y1—K1^v	54.63 (10)	O3^v—K1—B2^xi	65.07 (14)
O1—Y1—K1^v	132.09 (9)	O3^xiv—K1—B2^xi	112.77 (15)
O1ⁱ—Y1—K1^v	132.09 (9)	B1^xi—K1—B2^xi	117.03 (13)
O2—Y1—K1^v	132.39 (12)	O4—K1—B2	25.00 (14)
Sr1ⁱⁱ—Y1—K1^v	179.97 (2)	O4^xi—K1—B2	132.58 (15)
K1ⁱⁱⁱ—Y1—K1^v	54.53 (2)	O1^xiii—K1—B2	87.93 (13)
K1—Y1—K1^v	54.53 (2)	O1^iv—K1—B2	25.42 (12)
K1^iv—Y1—K1^v	123.36 (3)	O3ⁱ—K1—B2	92.15 (13)
O4—Y1—Sr1	107.49 (13)	O3^xi—K1—B2	137.00 (15)
O3ⁱ—Y1—Sr1	44.58 (9)	O4^v—K1—B2	117.70 (12)
O3—Y1—Sr1	44.58 (9)	O3^v—K1—B2	112.77 (15)
O1—Y1—Sr1	130.54 (8)	O3^xiv—K1—B2	65.07 (14)
O1ⁱ—Y1—Sr1	130.54 (8)	B1^xi—K1—B2	117.03 (13)
O2—Y1—Sr1	76.83 (12)	B2^xi—K1—B2	112.5 (2)
Sr1ⁱⁱ—Y1—Sr1	124.47 (2)	O3—B1—O3^xv	122.1 (6)
K1ⁱⁱⁱ—Y1—Sr1	89.17 (2)	O3—B1—O2^x	118.9 (3)
K1—Y1—Sr1	89.17 (2)	O3^xv—B1—O2^x	118.9 (3)
K1^iv—Y1—Sr1	178.92 (2)	O3—B1—Sr1ⁱⁱⁱ	169.1 (4)
K1^v—Y1—Sr1	55.56 (2)	O3^xv—B1—Sr1ⁱⁱⁱ	58.9 (2)
O3—Sr1—O3ⁱ	66.99 (14)	O2^x—B1—Sr1ⁱⁱⁱ	61.09 (13)
O3—Sr1—O2^vi	136.54 (9)	O3—B1—Sr1	58.9 (2)
O3ⁱ—Sr1—O2^vi	136.54 (9)	O3^xv—B1—Sr1	169.1 (4)
O3—Sr1—O1^vii	111.18 (9)	O2^x—B1—Sr1	61.09 (13)
O3ⁱ—Sr1—O1^vii	147.47 (11)	Sr1ⁱⁱⁱ—B1—Sr1	117.8 (2)
O2^vi—Sr1—O1^vii	68.64 (10)	O3—B1—K1ⁱⁱⁱ	63.2 (3)
O3—Sr1—O1^viii	147.47 (11)	O3^xv—B1—K1ⁱⁱⁱ	63.2 (3)
O3ⁱ—Sr1—O1^viii	111.18 (9)	O2^x—B1—K1ⁱⁱⁱ	157.9 (4)
O2^vi—Sr1—O1^viii	68.64 (10)	Sr1ⁱⁱⁱ—B1—K1ⁱⁱⁱ	112.30 (13)
O1^vii—Sr1—O1^viii	51.76 (14)	Sr1—B1—K1ⁱⁱⁱ	112.30 (13)
O3—Sr1—O1^vi	110.13 (11)	O4—B2—O1^iv	120.9 (3)
O3ⁱ—Sr1—O1^vi	74.92 (10)	O4—B2—O1^xvi	120.9 (3)
O2^vi—Sr1—O1^vi	62.92 (10)	O1^iv—B2—O1^xvi	118.2 (5)
O1^vii—Sr1—O1^vi	130.61 (5)	O4—B2—Sr1^xvii	174.2 (5)
O1^viii—Sr1—O1^vi	99.96 (8)	O1^iv—B2—Sr1^xvii	59.3 (3)
O3—Sr1—O1^ix	74.92 (10)	O1^xvi—B2—Sr1^xvii	59.3 (3)
O3ⁱ—Sr1—O1^ix	110.13 (11)	O4—B2—K1ⁱⁱⁱ	60.55 (15)
O2^vi—Sr1—O1^ix	62.92 (10)	O1^iv—B2—K1ⁱⁱⁱ	164.9 (4)
O1^vii—Sr1—O1^ix	99.96 (9)	O1^xvi—B2—K1ⁱⁱⁱ	62.51 (19)
O1^viii—Sr1—O1^ix	130.61 (5)	Sr1^xvii—B2—K1ⁱⁱⁱ	117.58 (13)
O1^vi—Sr1—O1^ix	66.39 (14)	O4—B2—K1	60.55 (15)
O3—Sr1—O2^viii	117.45 (12)	O1^iv—B2—K1	62.51 (19)
O3ⁱ—Sr1—O2^viii	51.84 (12)	O1^xvi—B2—K1	164.9 (4)
O2^vi—Sr1—O2^viii	100.10 (10)	Sr1^xvii—B2—K1	117.58 (13)
O1^vii—Sr1—O2^viii	113.12 (11)	K1ⁱⁱⁱ—B2—K1	112.5 (2)
O1^viii—Sr1—O2^viii	62.58 (11)	O4—B2—K1^iv	83.5 (4)
O1^vi—Sr1—O2^viii	68.18 (11)	O1^iv—B2—K1^iv	93.4 (3)
O1^ix—Sr1—O2^viii	134.29 (12)	O1^xvi—B2—K1^iv	93.4 (3)
O3—Sr1—O2^x	51.84 (12)	Sr1^xvii—B2—K1^iv	102.31 (18)
O3ⁱ—Sr1—O2^x	117.45 (12)	K1ⁱⁱⁱ—B2—K1^iv	101.61 (14)
O2^vi—Sr1—O2^x	100.10 (10)	K1—B2—K1^iv	101.61 (14)
O1^vii—Sr1—O2^x	62.58 (11)	B2^iv—O1—Y1	134.1 (3)
O1^viii—Sr1—O2^x	113.12 (11)	B2^iv—O1—Sr1^viii	94.8 (3)
O1^vi—Sr1—O2^x	134.29 (12)	Y1—O1—Sr1^viii	98.85 (11)
O1^ix—Sr1—O2^x	68.18 (11)	B2^iv—O1—Sr1ⁱⁱ	131.1 (3)
O2^viii—Sr1—O2^x	155.5 (2)	Y1—O1—Sr1ⁱⁱ	94.49 (11)
O3—Sr1—B1	25.74 (12)	Sr1^viii—O1—Sr1ⁱⁱ	80.04 (8)
O3ⁱ—Sr1—B1	92.55 (13)	B2^iv—O1—K1^iv	92.1 (3)
O2^vi—Sr1—B1	118.30 (12)	Y1—O1—K1^iv	93.14 (11)
O1^vii—Sr1—B1	88.12 (13)	Sr1^viii—O1—K1^iv	155.43 (13)
O1^viii—Sr1—B1	135.63 (14)	Sr1ⁱⁱ—O1—K1^iv	77.69 (9)
O1^vi—Sr1—B1	122.75 (14)	B1^x—O2—Y1	129.8 (4)
O1^ix—Sr1—B1	66.63 (14)	B1^x—O2—Sr1ⁱⁱ	136.1 (4)
O2^viii—Sr1—B1	141.09 (15)	Y1—O2—Sr1ⁱⁱ	94.13 (15)
O2^x—Sr1—B1	26.40 (14)	B1^x—O2—Sr1^viii	92.51 (11)
O3—Sr1—B1^xi	92.55 (13)	Y1—O2—Sr1^viii	97.54 (9)
O3ⁱ—Sr1—B1^xi	25.74 (12)	Sr1ⁱⁱ—O2—Sr1^viii	79.90 (10)
O2^vi—Sr1—B1^xi	118.30 (12)	B1^x—O2—Sr1^x	92.51 (11)
O1^vii—Sr1—B1^xi	135.63 (14)	Y1—O2—Sr1^x	97.54 (9)
O1^viii—Sr1—B1^xi	88.12 (13)	Sr1ⁱⁱ—O2—Sr1^x	79.90 (10)
O1^vi—Sr1—B1^xi	66.63 (14)	Sr1^viii—O2—Sr1^x	155.5 (2)
O1^ix—Sr1—B1^xi	122.75 (14)	B1—O3—Y1	147.5 (4)
O2^viii—Sr1—B1^xi	26.40 (14)	B1—O3—Sr1	95.4 (3)
O2^x—Sr1—B1^xi	141.09 (15)	Y1—O3—Sr1	100.01 (13)
B1—Sr1—B1^xi	117.8 (2)	B1—O3—K1ⁱⁱⁱ	91.6 (3)
O3—Sr1—B2^xii	133.10 (12)	Y1—O3—K1ⁱⁱⁱ	93.21 (11)
O3ⁱ—Sr1—B2^xii	133.10 (12)	Sr1—O3—K1ⁱⁱⁱ	142.63 (15)
O2^vi—Sr1—B2^xii	64.48 (16)	B1—O3—K1^v	122.7 (4)
O1^vii—Sr1—B2^xii	25.93 (7)	Y1—O3—K1^v	89.00 (11)
O1^viii—Sr1—B2^xii	25.93 (7)	Sr1—O3—K1^v	74.89 (9)
O1^vi—Sr1—B2^xii	115.95 (12)	K1ⁱⁱⁱ—O3—K1^v	70.54 (8)
O1^ix—Sr1—B2^xii	115.95 (12)	B2—O4—Y1	148.9 (4)
O2^viii—Sr1—B2^xii	88.18 (9)	B2—O4—K1ⁱⁱⁱ	94.45 (14)
O2^x—Sr1—B2^xii	88.18 (9)	Y1—O4—K1ⁱⁱⁱ	94.98 (10)
B1—Sr1—B2^xii	112.88 (12)	B2—O4—K1	94.45 (14)
B1^xi—Sr1—B2^xii	112.88 (12)	Y1—O4—K1	94.98 (10)
O4—K1—O4^xi	144.3 (2)	K1ⁱⁱⁱ—O4—K1	144.3 (2)
O4—K1—O1^xiii	110.36 (12)	B2—O4—K1^v	119.0 (4)
O4^xi—K1—O1^xiii	49.85 (11)	Y1—O4—K1^v	92.10 (16)
O4—K1—O1^iv	49.85 (11)	K1ⁱⁱⁱ—O4—K1^v	72.73 (10)
O4^xi—K1—O1^iv	110.36 (12)	K1—O4—K1^v	72.73 (10)

Symmetry codes: (i) x, −y+3/2, z; (ii) x−1, y, z; (iii) x, y+1, z; (iv) −x, −y+1, −z+1; (v) −x+1, −y+1, −z+1; (vi) x+1, y, z; (vii) −x+1, y+1/2, −z+2; (viii) −x+1, −y+1, −z+2; (ix) x+1, −y+3/2, z; (x) −x+1, −y+2, −z+2; (xi) x, y−1, z; (xii) x+1, y, z+1; (xiii) −x, y−1/2, −z+1; (xiv) −x+1, y−1/2, −z+1; (xv) x, −y+5/2, z; (xvi) −x, y+1/2, −z+1; (xvii) x−1, y, z−1.

(KSrY_873K2) top

Crystal data top

B₆K₃O₁₈Sr₃Y₃	D_x = 3.742 Mg m⁻³
M_r = 999.75	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3m:H	Cell parameters from 1479 reflections
a = 5.3798 (4) Å	θ = 3.5–29.5°
c = 17.6988 (15) Å	µ = 19.45 mm⁻¹
V = 443.62 (8) Å³	T = 873 K
Z = 1	Plate, colorless
F(000) = 462

Data collection top

XtaLAB Synergy, Single source at home/near, HyPix diffractometer	R_int = 0.065
Radiation source: micro-focus sealed X-ray tube	θ_max = 29.5°, θ_min = 3.5°
1479 measured reflections	h = −7→7
164 independent reflections	k = −6→6
154 reflections with I > 2σ(I)	l = −21→16

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.061P)² + 1.4692P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.034	(Δ/σ)_max < 0.001
wR(F²) = 0.105	Δρ_max = 1.17 e Å⁻³
S = 1.25	Δρ_min = −1.10 e Å⁻³
164 reflections	Extinction correction: SHELXL-2018/3 (Sheldrick 2018), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
16 parameters	Extinction coefficient: 0.008 (3)

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Y1	0.666667	0.333333	0.833333	0.0192 (6)
K1	0.666667	0.333333	0.62068 (9)	0.0368 (6)	0.5
Sr1	0.666667	0.333333	0.62068 (9)	0.0368 (6)	0.5
O1	0.4806 (4)	0.5194 (4)	0.7531 (2)	0.0465 (13)
B1	0.333333	0.666667	0.7544 (6)	0.023 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Y1	0.0174 (6)	0.0174 (6)	0.0227 (8)	0.0087 (3)	0.000	0.000
K1	0.0320 (7)	0.0320 (7)	0.0463 (10)	0.0160 (4)	0.000	0.000
Sr1	0.0320 (7)	0.0320 (7)	0.0463 (10)	0.0160 (4)	0.000	0.000
O1	0.043 (2)	0.043 (2)	0.065 (3)	0.030 (2)	−0.0091 (9)	0.0091 (9)
B1	0.023 (3)	0.023 (3)	0.022 (4)	0.0116 (16)	0.000	0.000

Geometric parameters (Å, º) top

Y1—O1ⁱ	2.241 (3)	K1—O1^viii	2.7893 (11)
Y1—O1ⁱⁱ	2.241 (3)	K1—O1^x	2.7893 (11)
Y1—O1ⁱⁱⁱ	2.241 (3)	K1—O1^xi	2.7893 (11)
Y1—O1	2.241 (3)	K1—O1^vi	2.7893 (11)
Y1—O1^iv	2.241 (3)	K1—O1^xii	2.7893 (11)
Y1—O1^v	2.241 (3)	K1—O1^v	2.915 (4)
Y1—K1	3.7638 (16)	K1—O1^iv	2.915 (5)
Y1—K1ⁱⁱⁱ	3.7638 (16)	K1—O1	2.915 (4)
Y1—K1^vi	3.7695 (9)	K1—B1^vi	3.193 (3)
Y1—K1^vii	3.7695 (9)	K1—B1^viii	3.193 (3)
Y1—K1^viii	3.7695 (9)	K1—B1^xiii	3.193 (3)
K1—O1^ix	2.7893 (11)	O1—B1	1.373 (4)

O1ⁱ—Y1—O1ⁱⁱ	84.12 (16)	O1^ix—K1—O1^iv	71.96 (12)
O1ⁱ—Y1—O1ⁱⁱⁱ	84.12 (16)	O1^viii—K1—O1^iv	133.13 (5)
O1ⁱⁱ—Y1—O1ⁱⁱⁱ	84.12 (16)	O1^x—K1—O1^iv	104.17 (9)
O1ⁱ—Y1—O1	95.88 (16)	O1^xi—K1—O1^iv	104.17 (9)
O1ⁱⁱ—Y1—O1	95.88 (16)	O1^vi—K1—O1^iv	71.96 (12)
O1ⁱⁱⁱ—Y1—O1	180.0	O1^xii—K1—O1^iv	133.13 (5)
O1ⁱ—Y1—O1^iv	180.0	O1^v—K1—O1^iv	62.00 (12)
O1ⁱⁱ—Y1—O1^iv	95.88 (17)	O1^ix—K1—O1	133.13 (5)
O1ⁱⁱⁱ—Y1—O1^iv	95.88 (16)	O1^viii—K1—O1	104.17 (9)
O1—Y1—O1^iv	84.12 (16)	O1^x—K1—O1	133.13 (5)
O1ⁱ—Y1—O1^v	95.88 (17)	O1^xi—K1—O1	71.96 (12)
O1ⁱⁱ—Y1—O1^v	180.00 (11)	O1^vi—K1—O1	104.17 (9)
O1ⁱⁱⁱ—Y1—O1^v	95.88 (16)	O1^xii—K1—O1	71.96 (12)
O1—Y1—O1^v	84.12 (16)	O1^v—K1—O1	62.00 (11)
O1^iv—Y1—O1^v	84.12 (16)	O1^iv—K1—O1	62.00 (11)
O1ⁱ—Y1—K1	129.33 (11)	O1^ix—K1—B1^vi	25.40 (9)
O1ⁱⁱ—Y1—K1	129.33 (11)	O1^viii—K1—B1^vi	136.19 (16)
O1ⁱⁱⁱ—Y1—K1	129.33 (11)	O1^x—K1—B1^vi	90.20 (10)
O1—Y1—K1	50.67 (11)	O1^xi—K1—B1^vi	90.20 (10)
O1^iv—Y1—K1	50.67 (11)	O1^vi—K1—B1^vi	25.40 (9)
O1^v—Y1—K1	50.67 (11)	O1^xii—K1—B1^vi	136.19 (16)
O1ⁱ—Y1—K1ⁱⁱⁱ	50.67 (11)	O1^v—K1—B1^vi	118.38 (17)
O1ⁱⁱ—Y1—K1ⁱⁱⁱ	50.67 (11)	O1^iv—K1—B1^vi	66.9 (2)
O1ⁱⁱⁱ—Y1—K1ⁱⁱⁱ	50.67 (11)	O1—K1—B1^vi	118.38 (17)
O1—Y1—K1ⁱⁱⁱ	129.33 (11)	O1^ix—K1—B1^viii	90.20 (10)
O1^iv—Y1—K1ⁱⁱⁱ	129.33 (11)	O1^viii—K1—B1^viii	25.40 (9)
O1^v—Y1—K1ⁱⁱⁱ	129.33 (11)	O1^x—K1—B1^viii	25.40 (9)
K1—Y1—K1ⁱⁱⁱ	180.0	O1^xi—K1—B1^viii	136.19 (16)
O1ⁱ—Y1—K1^vi	132.67 (3)	O1^vi—K1—B1^viii	136.19 (16)
O1ⁱⁱ—Y1—K1^vi	73.84 (11)	O1^xii—K1—B1^viii	90.20 (10)
O1ⁱⁱⁱ—Y1—K1^vi	132.67 (3)	O1^v—K1—B1^viii	66.9 (2)
O1—Y1—K1^vi	47.33 (3)	O1^iv—K1—B1^viii	118.38 (17)
O1^iv—Y1—K1^vi	47.33 (3)	O1—K1—B1^viii	118.38 (17)
O1^v—Y1—K1^vi	106.16 (11)	B1^vi—K1—B1^viii	114.81 (15)
K1—Y1—K1^vi	55.487 (19)	O1^ix—K1—B1^xiii	136.19 (16)
K1ⁱⁱⁱ—Y1—K1^vi	124.513 (19)	O1^viii—K1—B1^xiii	90.20 (10)
O1ⁱ—Y1—K1^vii	132.67 (3)	O1^x—K1—B1^xiii	136.19 (16)
O1ⁱⁱ—Y1—K1^vii	132.67 (3)	O1^xi—K1—B1^xiii	25.40 (9)
O1ⁱⁱⁱ—Y1—K1^vii	73.84 (11)	O1^vi—K1—B1^xiii	90.20 (10)
O1—Y1—K1^vii	106.16 (11)	O1^xii—K1—B1^xiii	25.40 (9)
O1^iv—Y1—K1^vii	47.33 (3)	O1^v—K1—B1^xiii	118.38 (17)
O1^v—Y1—K1^vii	47.33 (3)	O1^iv—K1—B1^xiii	118.38 (17)
K1—Y1—K1^vii	55.487 (19)	O1—K1—B1^xiii	66.9 (2)
K1ⁱⁱⁱ—Y1—K1^vii	124.512 (19)	B1^vi—K1—B1^xiii	114.81 (15)
K1^vi—Y1—K1^vii	91.06 (3)	B1^viii—K1—B1^xiii	114.81 (15)
O1ⁱ—Y1—K1^viii	73.84 (11)	B1—O1—Y1	139.7 (5)
O1ⁱⁱ—Y1—K1^viii	132.67 (3)	B1—O1—K1^viii	93.96 (15)
O1ⁱⁱⁱ—Y1—K1^viii	132.67 (3)	Y1—O1—K1^viii	96.46 (8)
O1—Y1—K1^viii	47.33 (3)	B1—O1—K1^vi	93.96 (15)
O1^iv—Y1—K1^viii	106.16 (11)	Y1—O1—K1^vi	96.46 (8)
O1^v—Y1—K1^viii	47.33 (3)	K1^viii—O1—K1^vi	149.32 (16)
K1—Y1—K1^viii	55.487 (19)	B1—O1—K1	127.5 (5)
K1ⁱⁱⁱ—Y1—K1^viii	124.51 (2)	Y1—O1—K1	92.84 (14)
K1^vi—Y1—K1^viii	91.06 (3)	K1^viii—O1—K1	75.84 (9)
K1^vii—Y1—K1^viii	91.06 (3)	K1^vi—O1—K1	75.84 (9)
O1^ix—K1—O1^viii	113.66 (6)	O1^xiv—B1—O1^xv	119.97 (3)
O1^ix—K1—O1^x	65.12 (16)	O1^xiv—B1—O1	119.97 (3)
O1^viii—K1—O1^x	50.45 (17)	O1^xv—B1—O1	119.97 (3)
O1^ix—K1—O1^xi	113.66 (6)	O1^xiv—B1—K1^xiii	60.64 (11)
O1^viii—K1—O1^xi	113.66 (6)	O1^xv—B1—K1^xiii	60.64 (11)
O1^x—K1—O1^xi	149.32 (16)	O1—B1—K1^xiii	165.6 (7)
O1^ix—K1—O1^vi	50.45 (17)	O1^xiv—B1—K1^vi	60.64 (11)
O1^viii—K1—O1^vi	149.32 (16)	O1^xv—B1—K1^vi	165.6 (7)
O1^x—K1—O1^vi	113.66 (6)	O1—B1—K1^vi	60.64 (11)
O1^xi—K1—O1^vi	65.12 (16)	K1^xiii—B1—K1^vi	114.81 (15)
O1^ix—K1—O1^xii	149.32 (16)	O1^xiv—B1—K1^viii	165.6 (7)
O1^viii—K1—O1^xii	65.12 (16)	O1^xv—B1—K1^viii	60.64 (11)
O1^x—K1—O1^xii	113.66 (6)	O1—B1—K1^viii	60.64 (11)
O1^xi—K1—O1^xii	50.45 (17)	K1^xiii—B1—K1^viii	114.81 (15)
O1^vi—K1—O1^xii	113.66 (6)	K1^vi—B1—K1^viii	114.81 (15)
O1^ix—K1—O1^v	104.17 (9)	O1^xiv—B1—K1^xvi	91.0 (5)
O1^viii—K1—O1^v	71.96 (12)	O1^xv—B1—K1^xvi	91.0 (5)
O1^x—K1—O1^v	71.96 (12)	O1—B1—K1^xvi	91.0 (5)
O1^xi—K1—O1^v	133.13 (5)	K1^xiii—B1—K1^xvi	103.4 (2)
O1^vi—K1—O1^v	133.13 (5)	K1^vi—B1—K1^xvi	103.4 (2)
O1^xii—K1—O1^v	104.17 (9)	K1^viii—B1—K1^xvi	103.4 (2)

Symmetry codes: (i) y+1/3, −x+y+2/3, −z+5/3; (ii) x−y+1/3, x−1/3, −z+5/3; (iii) −x+4/3, −y+2/3, −z+5/3; (iv) −y+1, x−y, z; (v) −x+y+1, −x+1, z; (vi) −x+2/3, −y+1/3, −z+4/3; (vii) −x+5/3, −y+1/3, −z+4/3; (viii) −x+5/3, −y+4/3, −z+4/3; (ix) x−y+2/3, x−2/3, −z+4/3; (x) y+2/3, −x+y+1/3, −z+4/3; (xi) y−1/3, −x+y+1/3, −z+4/3; (xii) x−y+2/3, x+1/3, −z+4/3; (xiii) −x+2/3, −y+4/3, −z+4/3; (xiv) −x+y, −x+1, z; (xv) −y+1, x−y+1, z; (xvi) x−1/3, y+1/3, z+1/3.

(KSrY_300K-after.cif) top

Crystal data top

B₂KO₆SrY	F(000) = 308
M_r = 333.25	D_x = 3.802 Mg m⁻³
Monoclinic, P2₁/m	Mo Kα radiation, λ = 0.71073 Å
a = 6.5940 (4) Å	Cell parameters from 3080 reflections
b = 5.3718 (3) Å	θ = 3.2–28.0°
c = 8.5241 (5) Å	µ = 19.76 mm⁻¹
β = 105.390 (7)°	T = 305 K
V = 291.11 (3) Å³	Plate, colorless
Z = 2

Data collection top

XtaLAB Synergy, Single source at home/near, HyPix diffractometer	R_int = 0.044
Radiation source: micro-focus sealed X-ray tube	θ_max = 28.0°, θ_min = 3.2°
3080 measured reflections	h = −8→8
751 independent reflections	k = −6→6
645 reflections with I > 2σ(I)	l = −8→11

Refinement top

Refinement on F²	58 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.064	w = 1/[σ²(F_o²) + (0.1199P)² + 5.P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.181	(Δ/σ)_max < 0.001
S = 0.99	Δρ_max = 3.87 e Å⁻³
751 reflections	Δρ_min = −1.48 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Y1	0.24074 (13)	0.750000	0.74611 (10)	0.0042 (4)
Sr1	0.82258 (17)	0.750000	0.95711 (13)	0.0115 (4)
K1	0.3325 (3)	0.250000	0.4694 (3)	0.0042 (5)
B1	0.576 (2)	1.250000	0.8484 (15)	0.008 (2)*
B2	0.078 (2)	0.750000	0.3283 (16)	0.008 (2)
O1	−0.0102 (8)	0.4707 (10)	0.7528 (6)	0.0112 (11)
O2	0.2497 (13)	0.750000	1.0143 (9)	0.0129 (16)
O3	0.4996 (9)	1.0284 (11)	0.7811 (7)	0.0168 (13)
O4	0.2082 (14)	0.750000	0.4819 (9)	0.0153 (18)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Y1	0.0058 (6)	0.0025 (7)	0.0044 (6)	0.000	0.0017 (4)	0.000
Sr1	0.0137 (7)	0.0091 (6)	0.0117 (6)	0.000	0.0032 (4)	0.000
K1	0.0066 (11)	0.0030 (11)	0.0028 (10)	0.000	0.0008 (9)	0.000
B2	0.011 (5)	0.008 (5)	0.009 (5)	0.000	0.009 (5)	0.000
O1	0.015 (3)	0.008 (3)	0.009 (2)	−0.008 (2)	0.001 (2)	0.000 (2)
O2	0.021 (4)	0.010 (4)	0.006 (3)	0.000	0.000 (3)	0.000
O3	0.014 (3)	0.010 (3)	0.023 (3)	−0.008 (2)	−0.003 (2)	0.001 (2)
O4	0.022 (5)	0.014 (4)	0.007 (3)	0.000	−0.002 (3)	0.000

Geometric parameters (Å, º) top

Y1—O4	2.205 (8)	Sr1—B1	3.150 (7)
Y1—O3	2.229 (6)	Sr1—B1^xi	3.150 (7)
Y1—O3ⁱ	2.229 (5)	Sr1—B2^xii	3.166 (14)
Y1—O1ⁱ	2.246 (5)	K1—O4^xi	2.819 (3)
Y1—O1	2.246 (5)	K1—O4	2.819 (3)
Y1—O2	2.271 (7)	K1—O3ⁱ	2.852 (6)
Y1—Sr1ⁱⁱ	3.6702 (14)	K1—O3^xi	2.852 (6)
Y1—K1ⁱⁱⁱ	3.7283 (16)	K1—O1^xiii	2.867 (6)
Y1—K1	3.7283 (16)	K1—O1^iv	2.867 (6)
Y1—K1^iv	3.739 (2)	K1—O4^v	2.946 (9)
Y1—K1^v	3.747 (2)	K1—O3^v	3.046 (6)
Y1—Sr1	3.7806 (14)	K1—O3^xiv	3.046 (6)
Sr1—O3ⁱ	2.707 (6)	K1—B1^xi	3.202 (13)
Sr1—O3	2.707 (6)	K1—B2	3.225 (8)
Sr1—O1^vi	2.725 (5)	K1—B2^xi	3.225 (8)
Sr1—O1^vii	2.725 (5)	B1—O3^xv	1.358 (8)
Sr1—O2^viii	2.728 (9)	B1—O3	1.358 (8)
Sr1—O1^viii	2.742 (6)	B1—O2^x	1.407 (15)
Sr1—O1^ix	2.742 (6)	B2—O4	1.361 (15)
Sr1—O2^vii	2.7499 (19)	B2—O1^iv	1.386 (8)
Sr1—O2^x	2.7499 (18)	B2—O1^xvi	1.386 (8)

O4—Y1—O3	90.0 (2)	O3ⁱ—K1—O1^xiii	150.37 (19)
O4—Y1—O3ⁱ	90.0 (2)	O3^xi—K1—O1^xiii	115.62 (14)
O3—Y1—O3ⁱ	84.3 (3)	O4^xi—K1—O1^iv	110.6 (2)
O4—Y1—O1ⁱ	98.8 (2)	O4—K1—O1^iv	49.77 (19)
O3—Y1—O1ⁱ	95.2 (2)	O3ⁱ—K1—O1^iv	115.62 (14)
O3ⁱ—Y1—O1ⁱ	171.16 (19)	O3^xi—K1—O1^iv	150.37 (19)
O4—Y1—O1	98.8 (2)	O1^xiii—K1—O1^iv	63.1 (2)
O3—Y1—O1	171.16 (19)	O4^xi—K1—O4^v	107.05 (18)
O3ⁱ—Y1—O1	95.2 (2)	O4—K1—O4^v	107.05 (18)
O1ⁱ—Y1—O1	83.9 (3)	O3ⁱ—K1—O4^v	74.95 (18)
O4—Y1—O2	176.1 (3)	O3^xi—K1—O4^v	74.95 (18)
O3—Y1—O2	92.9 (2)	O1^xiii—K1—O4^v	130.33 (16)
O3ⁱ—Y1—O2	92.9 (2)	O1^iv—K1—O4^v	130.33 (17)
O1ⁱ—Y1—O2	78.3 (2)	O4^xi—K1—O3^v	73.86 (19)
O1—Y1—O2	78.3 (2)	O4—K1—O3^v	131.1 (2)
O4—Y1—Sr1ⁱⁱ	128.2 (2)	O3ⁱ—K1—O3^v	137.35 (11)
O3—Y1—Sr1ⁱⁱ	125.63 (16)	O3^xi—K1—O3^v	109.01 (14)
O3ⁱ—Y1—Sr1ⁱⁱ	125.63 (16)	O1^xiii—K1—O3^v	67.88 (16)
O1ⁱ—Y1—Sr1ⁱⁱ	48.16 (14)	O1^iv—K1—O3^v	97.89 (17)
O1—Y1—Sr1ⁱⁱ	48.17 (14)	O4^v—K1—O3^v	63.08 (17)
O2—Y1—Sr1ⁱⁱ	47.9 (2)	O4^xi—K1—O3^xiv	131.1 (2)
O4—Y1—K1ⁱⁱⁱ	48.86 (7)	O4—K1—O3^xiv	73.86 (19)
O3—Y1—K1ⁱⁱⁱ	49.77 (15)	O3ⁱ—K1—O3^xiv	109.01 (14)
O3ⁱ—Y1—K1ⁱⁱⁱ	108.72 (16)	O3^xi—K1—O3^xiv	137.35 (11)
O1ⁱ—Y1—K1ⁱⁱⁱ	77.24 (14)	O1^xiii—K1—O3^xiv	97.89 (17)
O1—Y1—K1ⁱⁱⁱ	137.90 (14)	O1^iv—K1—O3^xiv	67.88 (16)
O2—Y1—K1ⁱⁱⁱ	132.18 (6)	O4^v—K1—O3^xiv	63.08 (17)
Sr1ⁱⁱ—Y1—K1ⁱⁱⁱ	125.39 (3)	O3^v—K1—O3^xiv	58.8 (2)
O4—Y1—K1	48.86 (7)	O4^xi—K1—B1^xi	91.99 (18)
O3—Y1—K1	108.72 (16)	O4—K1—B1^xi	91.99 (18)
O3ⁱ—Y1—K1	49.77 (15)	O3ⁱ—K1—B1^xi	25.08 (12)
O1ⁱ—Y1—K1	137.90 (14)	O3^xi—K1—B1^xi	25.08 (12)
O1—Y1—K1	77.24 (14)	O1^xiii—K1—B1^xi	138.7 (2)
O2—Y1—K1	132.18 (6)	O1^iv—K1—B1^xi	138.7 (2)
Sr1ⁱⁱ—Y1—K1	125.39 (3)	O4^v—K1—B1^xi	68.7 (3)
K1ⁱⁱⁱ—Y1—K1	92.18 (5)	O3^v—K1—B1^xi	122.0 (2)
O4—Y1—K1^iv	71.7 (2)	O3^xiv—K1—B1^xi	122.0 (2)
O3—Y1—K1^iv	134.76 (15)	O4^xi—K1—B2	132.8 (3)
O3ⁱ—Y1—K1^iv	134.76 (15)	O4—K1—B2	24.9 (3)
O1ⁱ—Y1—K1^iv	49.97 (14)	O3ⁱ—K1—B2	91.9 (2)
O1—Y1—K1^iv	49.97 (14)	O3^xi—K1—B2	136.8 (3)
O2—Y1—K1^iv	104.3 (2)	O1^xiii—K1—B2	88.2 (3)
Sr1ⁱⁱ—Y1—K1^iv	56.48 (4)	O1^iv—K1—B2	25.4 (2)
K1ⁱⁱⁱ—Y1—K1^iv	90.11 (4)	O4^v—K1—B2	117.8 (2)
K1—Y1—K1^iv	90.11 (4)	O3^v—K1—B2	113.4 (3)
O4—Y1—K1^v	51.8 (2)	O3^xiv—K1—B2	65.1 (2)
O3—Y1—K1^v	54.38 (16)	B1^xi—K1—B2	116.6 (2)
O3ⁱ—Y1—K1^v	54.38 (16)	O4^xi—K1—B2^xi	24.9 (3)
O1ⁱ—Y1—K1^v	131.83 (14)	O4—K1—B2^xi	132.8 (3)
O1—Y1—K1^v	131.83 (14)	O3ⁱ—K1—B2^xi	136.8 (3)
O2—Y1—K1^v	132.2 (2)	O3^xi—K1—B2^xi	91.9 (2)
Sr1ⁱⁱ—Y1—K1^v	179.98 (4)	O1^xiii—K1—B2^xi	25.4 (2)
K1ⁱⁱⁱ—Y1—K1^v	54.60 (4)	O1^iv—K1—B2^xi	88.2 (3)
K1—Y1—K1^v	54.60 (4)	O4^v—K1—B2^xi	117.8 (2)
K1^iv—Y1—K1^v	123.50 (6)	O3^v—K1—B2^xi	65.1 (2)
O4—Y1—Sr1	107.3 (2)	O3^xiv—K1—B2^xi	113.4 (3)
O3—Y1—Sr1	44.93 (15)	B1^xi—K1—B2^xi	116.6 (2)
O3ⁱ—Y1—Sr1	44.93 (15)	B2—K1—B2^xi	112.8 (4)
O1ⁱ—Y1—Sr1	130.50 (14)	O3^xv—B1—O3	122.4 (10)
O1—Y1—Sr1	130.50 (14)	O3^xv—B1—O2^x	118.7 (5)
O2—Y1—Sr1	76.6 (2)	O3—B1—O2^x	118.7 (5)
Sr1ⁱⁱ—Y1—Sr1	124.50 (4)	O3^xv—B1—Sr1	167.3 (9)
K1ⁱⁱⁱ—Y1—Sr1	89.22 (4)	O3—B1—Sr1	58.8 (4)
K1—Y1—Sr1	89.22 (4)	O2^x—B1—Sr1	60.7 (2)
K1^iv—Y1—Sr1	179.02 (4)	O3^xv—B1—Sr1ⁱⁱⁱ	58.8 (4)
K1^v—Y1—Sr1	55.52 (4)	O3—B1—Sr1ⁱⁱⁱ	167.3 (9)
O3ⁱ—Sr1—O3	67.1 (2)	O2^x—B1—Sr1ⁱⁱⁱ	60.7 (2)
O3ⁱ—Sr1—O1^vi	147.59 (19)	Sr1—B1—Sr1ⁱⁱⁱ	117.0 (4)
O3—Sr1—O1^vi	111.32 (15)	O3^xv—B1—K1ⁱⁱⁱ	62.9 (5)
O3ⁱ—Sr1—O1^vii	111.32 (15)	O3—B1—K1ⁱⁱⁱ	62.9 (5)
O3—Sr1—O1^vii	147.59 (19)	O2^x—B1—K1ⁱⁱⁱ	156.8 (9)
O1^vi—Sr1—O1^vii	51.6 (2)	Sr1—B1—K1ⁱⁱⁱ	112.2 (2)
O3ⁱ—Sr1—O2^viii	136.24 (16)	Sr1ⁱⁱⁱ—B1—K1ⁱⁱⁱ	112.2 (2)
O3—Sr1—O2^viii	136.24 (16)	O3^xv—B1—Sr1^x	87.7 (7)
O1^vi—Sr1—O2^viii	68.85 (17)	O3—B1—Sr1^x	87.7 (7)
O1^vii—Sr1—O2^viii	68.85 (17)	O2^x—B1—Sr1^x	99.2 (7)
O3ⁱ—Sr1—O1^viii	74.67 (17)	Sr1—B1—Sr1^x	104.9 (3)
O3—Sr1—O1^viii	109.89 (17)	Sr1ⁱⁱⁱ—B1—Sr1^x	104.9 (3)
O1^vi—Sr1—O1^viii	130.69 (9)	K1ⁱⁱⁱ—B1—Sr1^x	104.1 (4)
O1^vii—Sr1—O1^viii	100.13 (14)	O4—B2—O1^iv	121.2 (5)
O2^viii—Sr1—O1^viii	62.83 (16)	O4—B2—O1^xvi	121.2 (5)
O3ⁱ—Sr1—O1^ix	109.89 (17)	O1^iv—B2—O1^xvi	117.6 (10)
O3—Sr1—O1^ix	74.67 (17)	O4—B2—Sr1^xvii	173.5 (9)
O1^vi—Sr1—O1^ix	100.13 (14)	O1^iv—B2—Sr1^xvii	59.0 (5)
O1^vii—Sr1—O1^ix	130.69 (9)	O1^xvi—B2—Sr1^xvii	59.0 (5)
O2^viii—Sr1—O1^ix	62.83 (16)	O4—B2—K1ⁱⁱⁱ	60.6 (3)
O1^viii—Sr1—O1^ix	66.4 (2)	O1^iv—B2—K1ⁱⁱⁱ	165.0 (8)
O3ⁱ—Sr1—O2^vii	51.7 (2)	O1^xvi—B2—K1ⁱⁱⁱ	62.7 (4)
O3—Sr1—O2^vii	117.3 (2)	Sr1^xvii—B2—K1ⁱⁱⁱ	117.3 (2)
O1^vi—Sr1—O2^vii	113.1 (2)	O4—B2—K1	60.6 (3)
O1^vii—Sr1—O2^vii	62.77 (19)	O1^iv—B2—K1	62.7 (4)
O2^viii—Sr1—O2^vii	100.32 (18)	O1^xvi—B2—K1	165.0 (8)
O1^viii—Sr1—O2^vii	68.29 (19)	Sr1^xvii—B2—K1	117.3 (2)
O1^ix—Sr1—O2^vii	134.4 (2)	K1ⁱⁱⁱ—B2—K1	112.8 (4)
O3ⁱ—Sr1—O2^x	117.3 (2)	O4—B2—K1^iv	84.3 (7)
O3—Sr1—O2^x	51.7 (2)	O1^iv—B2—K1^iv	93.1 (6)
O1^vi—Sr1—O2^x	62.77 (19)	O1^xvi—B2—K1^iv	93.1 (6)
O1^vii—Sr1—O2^x	113.1 (2)	Sr1^xvii—B2—K1^iv	102.2 (4)
O2^viii—Sr1—O2^x	100.32 (18)	K1ⁱⁱⁱ—B2—K1^iv	101.9 (3)
O1^viii—Sr1—O2^x	134.4 (2)	K1—B2—K1^iv	101.9 (3)
O1^ix—Sr1—O2^x	68.29 (19)	B2^iv—O1—Y1	134.6 (6)
O2^vii—Sr1—O2^x	155.2 (3)	B2^iv—O1—Sr1^vii	95.2 (5)
O3ⁱ—Sr1—B1	92.2 (3)	Y1—O1—Sr1^vii	98.84 (18)
O3—Sr1—B1	25.4 (2)	B2^iv—O1—Sr1ⁱⁱ	130.8 (6)
O1^vi—Sr1—B1	88.3 (2)	Y1—O1—Sr1ⁱⁱ	94.23 (19)
O1^vii—Sr1—B1	135.5 (3)	Sr1^vii—O1—Sr1ⁱⁱ	79.87 (14)
O2^viii—Sr1—B1	118.8 (2)	B2^iv—O1—K1^iv	91.9 (5)
O1^viii—Sr1—B1	122.9 (3)	Y1—O1—K1^iv	93.18 (18)
O1^ix—Sr1—B1	67.1 (3)	Sr1^vii—O1—K1^iv	154.9 (2)
O2^vii—Sr1—B1	140.4 (3)	Sr1ⁱⁱ—O1—K1^iv	77.33 (15)
O2^x—Sr1—B1	26.5 (3)	B1^x—O2—Y1	129.4 (7)
O3ⁱ—Sr1—B1^xi	25.4 (2)	B1^x—O2—Sr1ⁱⁱ	136.6 (7)
O3—Sr1—B1^xi	92.2 (3)	Y1—O2—Sr1ⁱⁱ	94.0 (3)
O1^vi—Sr1—B1^xi	135.5 (3)	B1^x—O2—Sr1^vii	92.8 (2)
O1^vii—Sr1—B1^xi	88.3 (2)	Y1—O2—Sr1^vii	97.48 (16)
O2^viii—Sr1—B1^xi	118.8 (2)	Sr1ⁱⁱ—O2—Sr1^vii	79.68 (18)
O1^viii—Sr1—B1^xi	67.1 (3)	B1^x—O2—Sr1^x	92.8 (2)
O1^ix—Sr1—B1^xi	122.9 (3)	Y1—O2—Sr1^x	97.48 (16)
O2^vii—Sr1—B1^xi	26.5 (3)	Sr1ⁱⁱ—O2—Sr1^x	79.68 (18)
O2^x—Sr1—B1^xi	140.4 (3)	Sr1^vii—O2—Sr1^x	155.2 (3)
B1—Sr1—B1^xi	117.0 (4)	B1—O3—Y1	145.9 (7)
O3ⁱ—Sr1—B2^xii	133.3 (2)	B1—O3—Sr1	95.9 (6)
O3—Sr1—B2^xii	133.3 (2)	Y1—O3—Sr1	99.5 (2)
O1^vi—Sr1—B2^xii	25.85 (11)	B1—O3—K1ⁱⁱⁱ	92.0 (5)
O1^vii—Sr1—B2^xii	25.85 (11)	Y1—O3—K1ⁱⁱⁱ	93.60 (19)
O2^viii—Sr1—B2^xii	64.6 (3)	Sr1—O3—K1ⁱⁱⁱ	143.1 (2)
O1^viii—Sr1—B2^xii	115.9 (2)	B1—O3—K1^v	124.3 (7)
O1^ix—Sr1—B2^xii	115.9 (2)	Y1—O3—K1^v	89.12 (19)
O2^vii—Sr1—B2^xii	88.30 (17)	Sr1—O3—K1^v	74.83 (15)
O2^x—Sr1—B2^xii	88.30 (17)	K1ⁱⁱⁱ—O3—K1^v	70.99 (14)
B1—Sr1—B2^xii	113.0 (2)	B2—O4—Y1	148.0 (8)
B1^xi—Sr1—B2^xii	113.0 (2)	B2—O4—K1ⁱⁱⁱ	94.5 (3)
O4^xi—K1—O4	144.7 (4)	Y1—O4—K1ⁱⁱⁱ	95.05 (17)
O4^xi—K1—O3ⁱ	114.0 (2)	B2—O4—K1	94.5 (3)
O4—K1—O3ⁱ	67.1 (2)	Y1—O4—K1	95.05 (17)
O4^xi—K1—O3^xi	67.1 (2)	K1ⁱⁱⁱ—O4—K1	144.7 (3)
O4—K1—O3^xi	114.0 (2)	B2—O4—K1^v	119.8 (7)
O3ⁱ—K1—O3^xi	49.3 (2)	Y1—O4—K1^v	92.2 (3)
O4^xi—K1—O1^xiii	49.8 (2)	K1ⁱⁱⁱ—O4—K1^v	72.95 (18)
O4—K1—O1^xiii	110.6 (2)	K1—O4—K1^v	72.95 (18)

Symmetry codes: (i) x, −y+3/2, z; (ii) x−1, y, z; (iii) x, y+1, z; (iv) −x, −y+1, −z+1; (v) −x+1, −y+1, −z+1; (vi) −x+1, y+1/2, −z+2; (vii) −x+1, −y+1, −z+2; (viii) x+1, y, z; (ix) x+1, −y+3/2, z; (x) −x+1, −y+2, −z+2; (xi) x, y−1, z; (xii) x+1, y, z+1; (xiii) −x, y−1/2, −z+1; (xiv) −x+1, y−1/2, −z+1; (xv) x, −y+5/2, z; (xvi) −x, y+1/2, −z+1; (xvii) x−1, y, z−1.

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page