Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K0.88Nb2O7.58H4.28

Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.

doi:10.1107/S0108768110038620

Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K_0.88Nb₂O_7.58H_4.28

O. Smirnova, N. Kumada, T. Takei, Y. Yonesaki, M. Yashima and N. Kinomura

Single-crystal, synchrotron powder X-ray diffraction and neutron powder diffraction studies of the novel pyrochlore-type compound with the structural formula K_0.88(OH)_0.54H_1.66(H₂O)_1.04Nb₂O₆ suggests that the water molecules are located in 32e sites, and the hydroxide ions and potassium ions are located in 16d sites with a significant amount of `free' protons in 96g sites. The total weight loss at temperatures up to 773 K is only about 8%, suggesting the oxygen escape from 48f sites can be excluded and `free' protons must be preserved in the structure. The bulk conductivity in ambient air reaches 10⁻² S cm⁻¹ at 623 K. Owing to the extended stability range and resistance to water solubility, the compound can be considered as a candidate for intermediate temperature solid-oxide fuel-cell applications.

Keywords: electrical properties; pyrochlore; powder diffraction.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768110038620/bp5032sup1.cif Contains datablocks LC_publ, global, I, 173K, 300K, 373K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768110038620/bp5032173Ksup2.hkl Contains datablock 173K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768110038620/bp5032300Ksup3.hkl Contains datablock 300K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768110038620/bp5032373Ksup4.hkl Contains datablock 373K
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768110038620/bp5032profile1sup5.rtv Contains datablock profile1

Computing details top

Data collection: WinAFC for 173K, 300K, 373K. Cell refinement: Chekcell for (I); WinAFC for 173K, 300K, 373K. Data reduction: CrystalStructure for 173K, 300K, 373K. Program(s) used to solve structure: FOX for (I). Program(s) used to refine structure: FullProf for (I); CRYSTALS for 173K, 300K, 373K. Molecular graphics: Diamond 3.0 demo version for (I). Software used to prepare material for publication: CrystalStructure 3.6.0 for 173K, 300K, 373K.

potassium hydrogen niobate hydroxide hydrate (I) top

Crystal data top

Nb₈O₂₄·0.13(O₃₂)·25.92(O_0.08)·17.14(H)·42.24(K_0.08)	D_x = 3.797 Mg m⁻³
M_r = 1383.31	Neutron radiation, λ = 1.826500 Å
Cubic, FD3M:1	T = 300 K
a = 10.6554 (2) Å	Particle morphology: octahedral
V = 1209.79 (4) Å³	white
Z = 2	cylinder, 50 × 8 mm
F(000) = 230

Data collection top

HERMES powder diffractometer	Data collection mode: reflection
Radiation source: JRR-3, reactor	Scan method: continuous
Specimen mounting: vanadium container	2θ_min = 7°, 2θ_max = 156.8°, 2θ_step = 0.1°

Refinement top

R_p = 1.98	Profile function: Pseudo-Voight
R_wp = 2.54	21 parameters
R_exp = 1.72	5 constraints
R(F²) = 6.17	H
1499 data points	Background function: polynomial
Excluded region(s): 0

Special details top

Refinement. occupancies of Nb, K, O2, H and the sum Occ.(O1)+Occ.(O3) are fixed according to the chemical composition determine by ICP and Atomic absopbtion analysis

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nb	0.1250	0.1250	0.1250	0.01558
O1	0.6250	0.6250	0.6250	0.10728	0.270
O2	0.4355 (11)	0.2500	0.2500	0.00325
K	0.6250	0.6250	0.6250	0.00694	0.440
O3	0.5556 (7)	0.5556 (7)	0.5556 (7)	0.04296	0.260
H	0.6701 (13)	0.5446 (8)	0.5446 (8)	0.16588	0.357

(173K) top

Crystal data top

K0.71NbO3.5	D_x = 0.994 Mg m⁻³ D_m = 3.000 Mg m⁻³ D_m measured by ?
M_r = 180.00	Mo Kα radiation, λ = 0.7107 Å
Cubic, Fd3m:1	Cell parameters from 4 reflections
Hall symbol: -F 4vw 2vw 3	θ = 6.6–7.7°
a = 10.635 (4) Å	µ = 1.29 mm⁻¹
V = 1202.8 (8) Å³	T = 298 K
Z = 4	Prismatic, colorless
F(000) = 336.00	0.10 × 0.10 × 0.10 mm

Data collection top

Rigaku AFC7R diffractometer	θ_max = 44.7°
ω–2θ scans	h = −7→21
373 measured reflections	k = −14→5
344 independent reflections	l = −4→12
154 reflections with F² > 2.0σ(F²)	3 standard reflections every 0 reflections
R_int = 0.041	intensity decay: 0.00%

Refinement top

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/σ²(F_o)
R[F² > 2σ(F²)] = 0.043	(Δ/σ)_max = 0.105
wR(F²) = 0.060	Δρ_max = 13.20 e Å⁻³
S = 1.83	Δρ_min = −22.40 e Å⁻³
344 reflections	Extinction correction: Larson (1970) Crystallographic Computing eq. 22
12 parameters	Extinction coefficient: 137 (14)

Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nb(900)	0.2500	0.2500	0.0000	0.0213 (4)
K(901)	0.5000	−0.2500	−0.2500	0.024 (1)	0.71
O(1)	0.1250	0.3136 (7)	0.1250	0.010 (1)
O(2)	0.3750	0.3750	0.3750	1.0 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nb(900)	0.0213 (8)	0.0213 (8)	0.0213 (8)	−0.0041 (6)	0.0041 (6)	0.0041 (6)
K(901)	0.024 (2)	0.024 (2)	0.024 (2)	−0.014 (2)	−0.014 (2)	0.014 (2)
O(1)	0.009 (2)	0.012 (4)	0.009 (2)	0.0000	0.004 (3)	0.0000
O(2)	2.0 (7)	2.0 (7)	2.0 (7)	0.0000	0.0000	0.0000

Geometric parameters (Å, º) top

Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—Nb(900)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—K(901)	3.76 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—O(1)	2.732 (5)
Nb(900)—K(901)	3.76 (6)	K(901)—O(1)	2.732 (5)
Nb(900)—K(901)	3.76 (6)	K(901)—O(1)	2.732 (3)
Nb(900)—K(901)	3.76 (6)	K(901)—O(1)	2.732 (3)
Nb(900)—K(901)	3.76 (6)	K(901)—O(1)	2.732 (3)
Nb(900)—K(901)	3.76 (6)	K(901)—O(1)	2.732 (3)
Nb(900)—K(901)	3.76 (6)	K(901)—O(2)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	K(901)—O(2)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(1)—Nb(900)	1.998 (2)
Nb(900)—K(901)	3.76 (6)	O(1)—K(901)	2.732 (5)
Nb(900)—K(901)	3.76 (6)	O(1)—K(901)	2.732 (5)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—K(901)	3.76 (6)	O(2)—K(901)	2.30 (6)
Nb(900)—O(1)	1.998 (2)	O(2)—K(901)	2.30 (6)
Nb(900)—O(1)	1.998 (5)	O(2)—K(901)	2.30 (6)
Nb(900)—O(1)	1.998 (5)	O(2)—K(901)	2.30 (6)
Nb(900)—O(1)	1.998 (5)	O(2)—K(901)	2.30 (6)
Nb(900)—O(1)	1.998 (2)	O(2)—K(901)	2.30 (6)
Nb(900)—O(1)	1.998 (5)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)
K(901)—Nb(900)	3.76 (6)	O(2)—K(901)	2.30 (6)

O(1)···O(1)	2.837 (7)	O(1)···O(2)	3.311 (7)
O(1)···O(1)	2.837 (7)	O(2)···O(1)	3.3115 (1)
O(1)···O(1)	2.837 (7)	O(2)···O(1)	3.3115 (1)
O(1)···O(1)	2.814 (2)	O(2)···O(1)	3.311 (7)
O(1)···O(1)	2.814 (2)	O(2)···O(1)	3.3115 (1)
O(1)···O(1)	2.837 (7)	O(2)···O(1)	3.311 (7)
O(1)···O(1)	2.814 (2)	O(2)···O(1)	3.3115 (1)
O(1)···O(1)	2.814 (2)

Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—Nb(900)	149.00 (2)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—Nb(900)—O(1)	44.8 (1)
Nb(900)—K(901)—K(901)	59 (1)	O(1)—K(901)—Nb(900)	31.00 (2)
K(901)—Nb(900)—K(901)	60 (1)	K(901)—Nb(900)—O(1)	44.77 (7)
Nb(900)—K(901)—K(901)	60 (1)	O(1)—K(901)—Nb(900)	31.00 (8)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—Nb(900)—O(1)	90.0 (1)
K(901)—Nb(900)—K(901)	119 (1)	O(1)—K(901)—Nb(900)	149.00 (8)
K(901)—Nb(900)—K(901)	179 (2)	O(1)—K(901)—Nb(900)	90.0 (1)
Nb(900)—K(901)—O(1)	31.00 (2)	O(1)—K(901)—Nb(900)	90.0 (1)
O(1)—Nb(900)—K(901)	44.8 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—Nb(900)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—Nb(900)	60 (1)
Nb(900)—K(901)—O(1)	31.00 (8)	K(901)—K(901)—Nb(900)	119 (1)
O(1)—Nb(900)—K(901)	44.77 (7)	O(2)—K(901)—Nb(900)	90 (1)
O(1)—Nb(900)—K(901)	135.2 (1)	K(901)—K(901)—Nb(900)	89 (1)
O(1)—Nb(900)—K(901)	135.23 (7)	K(901)—Nb(900)—K(901)	60 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—O(2)	90 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—K(901)	89 (1)	K(901)—Nb(900)—O(1)	90.0000
Nb(900)—K(901)—O(1)	149.00 (8)	K(901)—Nb(900)—O(1)	44.8 (1)
Nb(900)—K(901)—Nb(900)	179 (2)	O(1)—K(901)—Nb(900)	31.0 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—Nb(900)	149.0 (1)
Nb(900)—K(901)—K(901)	119 (1)	K(901)—Nb(900)—O(1)	44.8 (1)
Nb(900)—K(901)—O(1)	149.00 (2)	O(1)—K(901)—Nb(900)	31.0 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—Nb(900)	149.0 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—Nb(900)—O(1)	90.0000
Nb(900)—K(901)—K(901)	59 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—K(901)	119 (1)
K(901)—Nb(900)—K(901)	179 (2)	K(901)—K(901)—K(901)	119 (1)
K(901)—Nb(900)—K(901)	119 (1)	O(2)—K(901)—K(901)	144 (2)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	135.2 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(1)	31.00 (8)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	44.77 (7)	K(901)—K(901)—K(901)	179 (2)
O(1)—Nb(900)—K(901)	135.23 (7)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(1)	31.00 (2)	O(1)—K(901)—K(901)	133.5 (1)
O(1)—Nb(900)—K(901)	44.8 (1)	K(901)—K(901)—O(1)	46.5 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	46.5 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	O(1)—K(901)—K(901)	80.27 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—O(1)	80.27 (1)
Nb(900)—K(901)—O(2)	89 (1)	O(1)—K(901)—K(901)	99.73 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—O(1)	80.27 (1)
Nb(900)—K(901)—K(901)	119 (1)	O(1)—K(901)—K(901)	99.73 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	80.27 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—O(1)	149.00 (8)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—O(1)	149.00 (2)	K(901)—K(901)—K(901)	119 (1)
Nb(900)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—K(901)	144 (2)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—K(901)	60 (1)	K(901)—K(901)—K(901)	59 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—K(901)	119 (1)
K(901)—Nb(900)—K(901)	179 (2)	K(901)—K(901)—K(901)	59 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	90.0000	O(1)—K(901)—K(901)	80.27 (9)
Nb(900)—K(901)—O(1)	31.0 (1)	K(901)—K(901)—O(1)	80.3 (1)
O(1)—Nb(900)—K(901)	44.8 (1)	O(1)—K(901)—K(901)	99.73 (9)
O(1)—Nb(900)—K(901)	135.2 (1)	K(901)—K(901)—O(1)	80.27 (9)
Nb(900)—K(901)—O(1)	31.0 (1)	O(1)—K(901)—K(901)	80.3 (1)
O(1)—Nb(900)—K(901)	44.8 (1)	O(1)—K(901)—K(901)	99.7 (1)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—O(1)	46.51 (8)
Nb(900)—K(901)—O(1)	90.0000	O(1)—K(901)—K(901)	46.51 (8)
O(1)—Nb(900)—K(901)	135.2 (1)	O(1)—K(901)—K(901)	133.49 (8)
Nb(900)—K(901)—O(1)	90.0000	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—O(2)	89 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—O(2)	90 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—Nb(900)	179 (2)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—K(901)	119 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(1)	149.0 (1)	K(901)—K(901)—O(1)	133.5 (1)
Nb(900)—K(901)—O(1)	149.0 (1)	K(901)—K(901)—O(1)	99.73 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(1)	99.73 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—K(901)	59 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—K(901)	119 (1)
Nb(900)—K(901)—O(1)	31.00 (2)	K(901)—K(901)—O(1)	46.5 (1)
O(1)—Nb(900)—K(901)	44.8 (1)	O(1)—K(901)—K(901)	46.5 (1)
O(1)—Nb(900)—K(901)	135.23 (7)	O(1)—K(901)—K(901)	133.5 (1)
Nb(900)—K(901)—O(1)	31.00 (8)	O(1)—K(901)—K(901)	99.73 (1)
O(1)—Nb(900)—K(901)	44.77 (7)	O(1)—K(901)—K(901)	80.27 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(1)	80.27 (1)
O(1)—Nb(900)—K(901)	135.2 (1)	O(1)—K(901)—K(901)	80.27 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	99.73 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(1)	80.27 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	O(2)—K(901)—K(901)	144 (2)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—K(901)	179 (2)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—K(901)	60 (1)
Nb(900)—K(901)—O(1)	149.00 (8)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—K(901)—O(1)	133.49 (8)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(1)	99.73 (9)
Nb(900)—K(901)—K(901)	60 (1)	K(901)—K(901)—O(1)	99.7 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—O(1)	80.3 (1)
K(901)—Nb(900)—K(901)	60 (1)	K(901)—K(901)—O(2)	144 (2)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—O(2)	35 (1)
O(1)—Nb(900)—K(901)	135.2 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—O(1)	31.0 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	44.8 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	135.2 (1)	K(901)—K(901)—K(901)	60 (1)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—K(901)	179 (2)
Nb(900)—K(901)—O(1)	31.0 (1)	O(1)—K(901)—K(901)	99.73 (9)
O(1)—Nb(900)—K(901)	44.8 (1)	O(1)—K(901)—K(901)	80.27 (9)
Nb(900)—K(901)—O(1)	90.0000	K(901)—K(901)—O(1)	46.51 (8)
Nb(900)—K(901)—O(1)	90.0000	O(1)—K(901)—K(901)	46.51 (8)
Nb(900)—K(901)—O(2)	90 (1)	O(1)—K(901)—K(901)	133.49 (8)
Nb(900)—K(901)—O(2)	89 (1)	O(1)—K(901)—K(901)	80.3 (1)
Nb(900)—K(901)—K(901)	89 (1)	O(1)—K(901)—K(901)	99.7 (1)
Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—K(901)—O(1)	80.27 (9)
Nb(900)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—K(901)	144 (2)
Nb(900)—K(901)—K(901)	60 (1)	K(901)—K(901)—K(901)	119 (1)
Nb(900)—K(901)—K(901)	59 (1)	O(2)—K(901)—K(901)	144 (2)
O(1)—Nb(900)—K(901)	135.2 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	60 (1)
O(1)—Nb(900)—K(901)	135.23 (7)	K(901)—K(901)—K(901)	60 (1)
Nb(900)—K(901)—O(1)	31.00 (2)	O(1)—K(901)—K(901)	80.27 (9)
O(1)—Nb(900)—K(901)	44.8 (1)	K(901)—K(901)—O(1)	80.3 (1)
Nb(900)—K(901)—O(1)	31.00 (8)	O(1)—K(901)—K(901)	99.73 (9)
O(1)—Nb(900)—K(901)	44.77 (7)	O(1)—K(901)—K(901)	133.49 (8)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—O(1)	46.51 (8)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	46.51 (8)
Nb(900)—K(901)—O(2)	90 (1)	O(1)—K(901)—K(901)	99.7 (1)
Nb(900)—K(901)—O(2)	89 (1)	O(1)—K(901)—K(901)	80.3 (1)
Nb(900)—K(901)—K(901)	119 (1)	K(901)—K(901)—O(1)	80.27 (9)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—Nb(900)	179 (2)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—O(1)	149.00 (2)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—O(1)	149.00 (8)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—O(1)—Nb(900)	140.4 (4)	K(901)—K(901)—O(1)	99.73 (9)
Nb(900)—O(1)—K(901)	104.2 (1)	K(901)—K(901)—O(1)	133.49 (8)
K(901)—Nb(900)—O(1)	44.8 (1)	K(901)—K(901)—O(1)	80.3 (1)
K(901)—Nb(900)—O(1)	135.2 (1)	K(901)—K(901)—O(1)	99.7 (1)
K(901)—Nb(900)—O(1)	90.0000	K(901)—K(901)—O(2)	35 (1)
Nb(900)—O(1)—K(901)	104.2 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	K(901)—K(901)—O(2)	144 (2)
K(901)—Nb(900)—O(1)	90.0000	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—O(1)	135.2 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—O(1)	90.5 (2)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—O(1)	89.5 (2)	O(1)—K(901)—K(901)	99.73 (9)
O(1)—Nb(900)—O(1)	89.5 (2)	K(901)—K(901)—O(1)	80.27 (9)
O(1)—Nb(900)—O(1)	90.5 (2)	O(1)—K(901)—K(901)	80.27 (9)
Nb(900)—O(1)—Nb(900)	140.4 (4)	O(1)—K(901)—K(901)	99.7 (1)
Nb(900)—O(1)—K(901)	104.2 (1)	O(1)—K(901)—K(901)	80.3 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—K(901)—K(901)	133.49 (8)
K(901)—Nb(900)—O(1)	90.0000	K(901)—K(901)—O(1)	46.51 (8)
K(901)—Nb(900)—O(1)	90.0000	O(1)—K(901)—K(901)	46.51 (8)
Nb(900)—O(1)—Nb(900)	140.413 (1)	O(2)—K(901)—K(901)	144 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	81.8 (1)
Nb(900)—O(1)—K(901)	104.22 (2)	K(901)—O(1)—Nb(900)	104.2 (1)
K(901)—Nb(900)—O(1)	44.77 (7)	K(901)—O(1)—Nb(900)	104.2 (1)
Nb(900)—O(1)—K(901)	104.2 (3)	K(901)—O(1)—K(901)	87.0 (2)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—K(901)—O(1)	117.99 (9)
K(901)—Nb(900)—O(1)	135.23 (7)	O(1)—K(901)—O(1)	62.01 (9)
K(901)—Nb(900)—O(1)	135.2 (1)	O(1)—K(901)—O(1)	62.01 (9)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—O(1)	117.99 (9)
O(1)—Nb(900)—O(1)	180.0 (2)	O(2)—K(901)—O(1)	98.2 (1)
O(1)—Nb(900)—O(1)	89.5 (2)	O(2)—K(901)—O(1)	98.2 (1)
O(1)—Nb(900)—O(1)	89.5 (2)	K(901)—O(1)—Nb(900)	104.2 (1)
O(1)—Nb(900)—O(1)	90.5 (2)	K(901)—O(1)—Nb(900)	104.2 (1)
Nb(900)—O(1)—Nb(900)	140.413 (1)	K(901)—O(1)—K(901)	87.0 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—O(1)	62.01 (9)
Nb(900)—O(1)—K(901)	104.2 (3)	O(1)—K(901)—O(1)	117.99 (9)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—K(901)—O(1)	117.99 (9)
K(901)—Nb(900)—O(1)	135.2 (1)	O(1)—K(901)—O(1)	62.01 (9)
Nb(900)—O(1)—Nb(900)	140.413 (1)	O(2)—K(901)—O(1)	81.8 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	K(901)—O(1)—K(901)	86.9704 (4)
K(901)—Nb(900)—O(1)	135.23 (7)	O(2)—K(901)—O(1)	81.78 (8)
K(901)—Nb(900)—O(1)	135.2 (1)	K(901)—O(1)—Nb(900)	104.22 (2)
Nb(900)—O(1)—K(901)	104.22 (2)	K(901)—O(1)—Nb(900)	104.2 (3)
K(901)—Nb(900)—O(1)	44.77 (7)	O(1)—K(901)—O(1)	62.0 (2)
Nb(900)—O(1)—K(901)	104.2 (3)	O(1)—K(901)—O(1)	118.0 (2)
K(901)—Nb(900)—O(1)	44.8 (1)	O(2)—K(901)—O(1)	98.22 (8)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	98.22 (8)
O(1)—Nb(900)—O(1)	90.5 (2)	K(901)—O(1)—Nb(900)	104.22 (2)
O(1)—Nb(900)—O(1)	90.5 (2)	K(901)—O(1)—Nb(900)	104.2 (3)
O(1)—Nb(900)—O(1)	89.5 (2)	K(901)—O(1)—K(901)	86.9704 (4)
Nb(900)—O(1)—Nb(900)	140.413 (1)	O(1)—K(901)—O(1)	118.0 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—O(1)	62.0 (2)
K(901)—Nb(900)—O(1)	135.2 (1)	O(2)—K(901)—O(1)	81.78 (8)
Nb(900)—O(1)—K(901)	104.2 (3)	O(2)—K(901)—O(1)	98.22 (8)
K(901)—Nb(900)—O(1)	44.8 (1)	K(901)—O(1)—Nb(900)	104.22 (2)
Nb(900)—O(1)—Nb(900)	140.413 (1)	K(901)—O(1)—Nb(900)	104.2 (3)
Nb(900)—O(1)—K(901)	104.22 (2)	K(901)—O(1)—K(901)	86.9704 (4)
K(901)—Nb(900)—O(1)	44.77 (7)	O(1)—K(901)—O(1)	180.0 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	81.78 (8)
Nb(900)—O(1)—K(901)	104.2 (3)	K(901)—O(1)—K(901)	86.9704 (4)
K(901)—Nb(900)—O(1)	44.8 (1)	O(2)—K(901)—O(1)	81.78 (8)
K(901)—Nb(900)—O(1)	90.0 (1)	K(901)—O(1)—Nb(900)	104.22 (2)
K(901)—Nb(900)—O(1)	135.2 (1)	K(901)—O(1)—Nb(900)	104.2 (3)
K(901)—Nb(900)—O(1)	135.23 (7)	O(2)—K(901)—O(1)	98.22 (8)
O(1)—Nb(900)—O(1)	90.5 (2)	O(2)—K(901)—O(2)	179 (3)
O(1)—Nb(900)—O(1)	180.0 (2)	K(901)—O(2)—K(901)	109 (2)
Nb(900)—O(1)—K(901)	104.22 (2)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	44.77 (7)	K(901)—O(2)—K(901)	109 (2)
Nb(900)—O(1)—K(901)	104.2 (3)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	44.8 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	135.2 (1)	K(901)—O(2)—K(901)	109 (2)
Nb(900)—O(1)—Nb(900)	140.4 (4)	Nb(900)—O(1)—Nb(900)	140.4 (4)
K(901)—Nb(900)—O(1)	135.2 (1)	O(1)—Nb(900)—K(901)	44.8 (1)
Nb(900)—O(1)—K(901)	104.2 (1)	K(901)—O(1)—Nb(900)	104.2 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—Nb(900)—K(901)	44.8 (1)
K(901)—Nb(900)—O(1)	90.0000	K(901)—O(1)—Nb(900)	104.2 (1)
K(901)—Nb(900)—O(1)	135.2 (1)	O(1)—Nb(900)—O(1)	90.5 (2)
K(901)—Nb(900)—O(1)	90.0000	O(1)—Nb(900)—O(1)	90.5 (2)
Nb(900)—O(1)—K(901)	104.2 (1)	O(1)—Nb(900)—O(1)	89.5 (2)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—Nb(900)—O(1)	89.5 (2)
O(1)—Nb(900)—O(1)	89.5 (2)	O(1)—Nb(900)—K(901)	44.8 (1)
K(901)—Nb(900)—O(1)	135.2 (1)	K(901)—O(1)—Nb(900)	104.2 (1)
K(901)—Nb(900)—O(1)	90.0000	O(1)—Nb(900)—K(901)	90.0000
K(901)—Nb(900)—O(1)	90.0000	O(1)—Nb(900)—K(901)	90.0000
Nb(900)—O(1)—Nb(900)	140.413 (1)	O(1)—Nb(900)—O(1)	180.0 (3)
K(901)—Nb(900)—O(1)	135.23 (7)	O(1)—Nb(900)—K(901)	90.0000
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—Nb(900)	31.00 (2)
K(901)—Nb(900)—O(1)	135.2 (1)	Nb(900)—O(1)—K(901)	104.2 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—Nb(900)	31.00 (2)
Nb(900)—O(1)—K(901)	104.2 (3)	Nb(900)—O(1)—K(901)	104.2 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—O(1)—K(901)	104.22 (2)	O(1)—K(901)—K(901)	80.27 (9)
K(901)—Nb(900)—O(1)	44.77 (7)	O(1)—K(901)—K(901)	46.5 (1)
K(901)—Nb(900)—O(1)	135.23 (7)	K(901)—O(1)—K(901)	87.0 (2)
K(901)—Nb(900)—O(1)	135.2 (1)	O(1)—K(901)—Nb(900)	31.00 (2)
Nb(900)—O(1)—K(901)	104.2 (3)	O(1)—K(901)—O(1)	62.01 (9)
K(901)—Nb(900)—O(1)	44.8 (1)	O(1)—K(901)—O(1)	62.01 (9)
K(901)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(1)	117.99 (9)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—O(2)	98.2 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(2)	81.8 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—Nb(900)	31.00 (2)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	80.27 (9)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—K(901)	80.27 (9)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—O(1)	117.99 (9)
K(901)—Nb(900)—K(901)	59 (1)	O(1)—K(901)—Nb(900)	149.00 (2)
K(901)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—Nb(900)	149.00 (2)
K(901)—Nb(900)—K(901)	59 (1)	O(1)—K(901)—K(901)	80.27 (9)
K(901)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—K(901)	133.5 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(1)	180.0 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	Nb(900)—O(1)—K(901)	104.2 (1)
O(1)—K(901)—Nb(900)	31.00 (2)	O(1)—K(901)—Nb(900)	31.00 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	Nb(900)—O(1)—K(901)	104.2 (1)
O(1)—K(901)—Nb(900)	149.00 (2)	O(1)—K(901)—Nb(900)	90.0000
O(1)—K(901)—Nb(900)	90.0 (1)	O(1)—K(901)—K(901)	46.5 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	K(901)—O(1)—K(901)	87.0 (2)
K(901)—Nb(900)—O(1)	44.77 (7)	O(1)—K(901)—K(901)	80.27 (9)
O(1)—K(901)—Nb(900)	31.00 (8)	O(1)—K(901)—Nb(900)	31.00 (2)
O(1)—K(901)—Nb(900)	149.00 (8)	O(1)—K(901)—O(1)	62.01 (9)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—O(1)	117.99 (9)
O(2)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(1)	62.01 (9)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—O(2)	81.8 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(2)	98.2 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—Nb(900)	31.00 (2)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	60 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	179 (2)	O(1)—K(901)—K(901)	46.5 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	80.27 (9)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	80.27 (9)
K(901)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(1)	117.99 (9)
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—K(901)—Nb(900)	60 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	44.8 (1)	O(2)—K(901)—K(901)	144 (2)
O(1)—K(901)—Nb(900)	31.00 (2)	O(2)—K(901)—O(1)	98.2 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	81.78 (8)
O(1)—K(901)—Nb(900)	149.00 (2)	O(2)—K(901)—O(1)	81.78 (8)
O(1)—K(901)—Nb(900)	149.00 (8)	O(2)—K(901)—O(1)	98.22 (8)
K(901)—Nb(900)—O(1)	44.77 (7)	O(2)—K(901)—O(2)	179 (3)
O(1)—K(901)—Nb(900)	31.00 (8)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—O(1)	98.22 (8)
O(2)—K(901)—Nb(900)	90 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—K(901)—Nb(900)	59 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	81.8 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—K(901)	144 (2)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—O(1)	98.22 (8)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—O(1)	81.78 (8)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(1)	81.8 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(1)	98.2 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—O(2)	179 (3)
O(1)—K(901)—Nb(900)	149.00 (2)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	31.00 (2)	O(2)—K(901)—Nb(900)	90 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—K(901)—Nb(900)	149.00 (8)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	44.77 (7)	O(2)—K(901)—O(1)	98.22 (8)
O(1)—K(901)—Nb(900)	31.00 (8)	O(2)—K(901)—O(1)	81.78 (8)
O(2)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—K(901)	35 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—O(1)	98.22 (8)
Nb(900)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(1)	81.8 (1)
Nb(900)—K(901)—Nb(900)	179 (2)	O(2)—K(901)—O(1)	81.78 (8)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—K(901)—Nb(900)	90.0000	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—O(1)	81.78 (8)
O(1)—K(901)—Nb(900)	90.0000	O(2)—K(901)—O(1)	98.2 (1)
O(1)—K(901)—Nb(900)	149.0 (1)	O(2)—K(901)—O(1)	98.22 (8)
K(901)—Nb(900)—O(1)	44.8 (1)	O(2)—K(901)—O(2)	179 (3)
O(1)—K(901)—Nb(900)	31.0 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—K(901)—Nb(900)	149.0 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—O(1)	44.8 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—K(901)—Nb(900)	31.0 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—Nb(900)	89 (1)
O(2)—K(901)—Nb(900)	90 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	81.78 (8)
O(2)—K(901)—Nb(900)	90 (1)	O(2)—K(901)—O(1)	98.22 (8)
Nb(900)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—O(1)	81.78 (8)
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—O(1)	81.8 (1)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—O(1)	98.2 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—O(1)	98.22 (8)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(2)	179 (3)

(300K) top

Crystal data top

K0.72NbO3.5	D_x = 0.991 Mg m⁻³ D_m = 3.000 Mg m⁻³ D_m measured by ?
M_r = 204	Mo Kα radiation, λ = 0.7107 Å
Cubic, Fd3m:1	Cell parameters from 16 reflections
Hall symbol: -F 4vw 2vw 3	θ = 6.4–13.4°
a = 10.645 (4) Å	µ = 1.29 mm⁻¹
V = 1206.2 (7) Å³	T = 298 K
Z = 4	Prismatic, colorless
F(000) = 336.00	0.20 × 0.20 × 0.20 mm

Data collection top

Rigaku AFC7R diffractometer	θ_max = 44.6°
ω–2θ scans	h = −7→21
352 measured reflections	k = 0→14
325 independent reflections	l = −4→12
143 reflections with F² > 2.0σ(F²)	3 standard reflections every 0 reflections
R_int = 0.050	intensity decay: 0.00%

Refinement top

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/σ²(F_o)
R[F² > 2σ(F²)] = 0.042	(Δ/σ)_max = 0.373
wR(F²) = 0.058	Δρ_max = 25.20 e Å⁻³
S = 1.76	Δρ_min = −12.40 e Å⁻³
325 reflections	Extinction correction: Larson (1970) Crystallographic Computing eq. 22
12 parameters	Extinction coefficient: 89 (8)

Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nb(900)	0.2500	0.2500	0.0000	0.0204 (3)
K(901)	0.5000	−0.2500	−0.2500	0.032 (1)	0.72
O(1)	0.1250	0.3113 (6)	0.1250	0.008 (1)
O(2)	0.3750	0.3750	0.3750	0.37 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nb(900)	0.0204 (7)	0.0204 (7)	0.0204 (7)	−0.0020 (7)	0.0020 (7)	0.0020 (7)
K(901)	0.032 (3)	0.032 (3)	0.032 (3)	−0.020 (3)	−0.020 (3)	0.020 (3)
O(1)	0.010 (2)	0.004 (3)	0.010 (2)	0.0000	0.001 (3)	0.0000
O(2)	0.37 (5)	0.37 (5)	0.37 (5)	0.0000	0.0000	0.0000

Geometric parameters (Å, º) top

Nb(900)—K(901)	3.76 (5)	K(901)—K(901)	3.76 (5)
Nb(900)—K(901)	3.76 (5)	K(901)—K(901)	3.76 (5)
Nb(900)—K(901)	3.76 (5)	K(901)—K(901)	3.76 (5)
Nb(900)—K(901)	3.76 (5)	K(901)—K(901)	3.76 (5)
Nb(900)—K(901)	3.76 (5)	K(901)—O(1)	2.753 (5)
Nb(900)—K(901)	3.76 (5)	K(901)—O(1)	2.753 (5)
Nb(900)—O(1)	1.992 (2)	K(901)—O(1)	2.753 (3)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.753 (3)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.753 (3)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.753 (3)
Nb(900)—O(1)	1.992 (2)	K(901)—O(2)	2.30 (5)
Nb(900)—O(1)	1.992 (4)	K(901)—O(2)	2.30 (5)
K(901)—Nb(900)	3.76 (5)	O(1)—Nb(900)	1.992 (2)
K(901)—Nb(900)	3.76 (5)	O(1)—K(901)	2.753 (5)
K(901)—Nb(900)	3.76 (5)	O(1)—K(901)	2.753 (5)
K(901)—Nb(900)	3.76 (5)	O(2)—K(901)	2.30 (5)
K(901)—Nb(900)	3.76 (5)	O(2)—K(901)	2.30 (5)
K(901)—Nb(900)	3.76 (5)	O(2)—K(901)	2.30 (5)
K(901)—K(901)	3.76 (5)	O(2)—K(901)	2.30 (5)
K(901)—K(901)	3.76 (5)

O(1)···O(1)	2.804 (7)	O(1)···O(2)	3.340 (7)
O(1)···O(1)	2.804 (7)	O(2)···O(1)	3.3399 (1)
O(1)···O(1)	2.804 (7)	O(2)···O(1)	3.3399 (1)
O(1)···O(1)	2.829 (2)	O(2)···O(1)	3.340 (7)
O(1)···O(1)	2.829 (2)	O(2)···O(1)	3.3399 (1)
O(1)···O(1)	2.804 (7)	O(2)···O(1)	3.340 (7)
O(1)···O(1)	2.829 (2)	O(2)···O(1)	3.3399 (1)
O(1)···O(1)	2.829 (2)

Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—Nb(900)—O(1)	45.3 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—Nb(900)	30.9 (1)
K(901)—Nb(900)—K(901)	119 (1)	O(1)—K(901)—Nb(900)	149.1 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—Nb(900)—O(1)	90.0000
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—K(901)	60 (1)	K(901)—K(901)—K(901)	119 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—K(901)	119 (1)
K(901)—Nb(900)—K(901)	119 (1)	O(2)—K(901)—K(901)	144 (1)
Nb(900)—K(901)—O(1)	30.92 (2)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	45.3 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(1)	30.92 (8)	K(901)—K(901)—K(901)	179 (2)
O(1)—Nb(900)—K(901)	45.26 (6)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	134.7 (1)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	134.74 (6)	O(1)—K(901)—K(901)	133.12 (9)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—O(1)	46.88 (9)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	46.88 (9)
Nb(900)—K(901)—O(2)	89 (1)	O(1)—K(901)—K(901)	79.96 (1)
Nb(900)—K(901)—O(2)	90 (1)	K(901)—K(901)—O(1)	79.96 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	100.04 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—O(1)	79.96 (1)
Nb(900)—K(901)—O(1)	149.08 (8)	O(1)—K(901)—K(901)	100.04 (1)
Nb(900)—K(901)—Nb(900)	179 (2)	O(1)—K(901)—K(901)	79.96 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—K(901)	119 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—O(1)	149.08 (2)	K(901)—K(901)—K(901)	119 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—K(901)	179 (2)
Nb(900)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—K(901)	144 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	179 (2)	K(901)—K(901)—K(901)	59 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—K(901)	119 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—K(901)	59 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	134.7 (1)	O(1)—K(901)—K(901)	79.96 (8)
Nb(900)—K(901)—O(1)	30.92 (8)	K(901)—K(901)—O(1)	80.0 (1)
O(1)—Nb(900)—K(901)	45.26 (6)	O(1)—K(901)—K(901)	100.04 (8)
O(1)—Nb(900)—K(901)	134.74 (6)	K(901)—K(901)—O(1)	79.96 (8)
O(1)—Nb(900)—K(901)	90.0 (1)	O(1)—K(901)—K(901)	80.0 (1)
Nb(900)—K(901)—O(1)	30.92 (2)	O(1)—K(901)—K(901)	100.0 (1)
O(1)—Nb(900)—K(901)	45.3 (1)	K(901)—K(901)—O(1)	46.88 (7)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	46.88 (7)
O(1)—Nb(900)—K(901)	90.0 (1)	O(1)—K(901)—K(901)	133.12 (7)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—O(2)	89 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—K(901)	119 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—Nb(900)	179 (2)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(1)	149.08 (8)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(1)	149.08 (2)	K(901)—K(901)—O(1)	133.12 (9)
Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—K(901)—O(1)	100.04 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(1)	100.04 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—K(901)	60 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	179 (2)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—K(901)	119 (1)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—O(1)	46.88 (9)
Nb(900)—K(901)—O(1)	30.9 (1)	O(1)—K(901)—K(901)	46.88 (9)
O(1)—Nb(900)—K(901)	45.3 (1)	O(1)—K(901)—K(901)	133.12 (9)
O(1)—Nb(900)—K(901)	134.7 (1)	O(1)—K(901)—K(901)	100.04 (1)
Nb(900)—K(901)—O(1)	30.9 (1)	O(1)—K(901)—K(901)	79.96 (1)
O(1)—Nb(900)—K(901)	45.3 (1)	K(901)—K(901)—O(1)	79.96 (1)
O(1)—Nb(900)—K(901)	90.0000	O(1)—K(901)—K(901)	79.96 (1)
Nb(900)—K(901)—O(1)	90.0000	O(1)—K(901)—K(901)	100.04 (1)
O(1)—Nb(900)—K(901)	134.7 (1)	K(901)—K(901)—O(1)	79.96 (1)
Nb(900)—K(901)—O(1)	90.0000	O(2)—K(901)—K(901)	144 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—O(2)	90 (1)	K(901)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—K(901)	179 (2)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—K(901)	60 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—K(901)	119 (1)	K(901)—K(901)—O(1)	133.12 (7)
Nb(900)—K(901)—O(1)	149.1 (1)	K(901)—K(901)—O(1)	100.04 (8)
Nb(900)—K(901)—O(1)	149.1 (1)	K(901)—K(901)—O(1)	100.0 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(1)	80.0 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(2)	144 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—O(2)	35 (1)
Nb(900)—K(901)—K(901)	59 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—K(901)—Nb(900)	59 (1)
K(901)—Nb(900)—K(901)	119 (1)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—O(1)	30.92 (2)	K(901)—K(901)—K(901)	60 (1)
O(1)—Nb(900)—K(901)	45.3 (1)	K(901)—K(901)—K(901)	179 (2)
O(1)—Nb(900)—K(901)	134.74 (6)	O(1)—K(901)—K(901)	100.04 (8)
Nb(900)—K(901)—O(1)	30.92 (8)	O(1)—K(901)—K(901)	79.96 (8)
O(1)—Nb(900)—K(901)	45.26 (6)	K(901)—K(901)—O(1)	46.88 (7)
O(1)—Nb(900)—K(901)	90.0 (1)	O(1)—K(901)—K(901)	46.88 (7)
O(1)—Nb(900)—K(901)	134.7 (1)	O(1)—K(901)—K(901)	133.12 (7)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	80.0 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	O(1)—K(901)—K(901)	100.0 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	K(901)—K(901)—O(1)	79.96 (8)
Nb(900)—K(901)—O(2)	89 (1)	O(2)—K(901)—K(901)	144 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—K(901)	119 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—K(901)	144 (1)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—O(1)	149.08 (8)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—K(901)—K(901)	60 (1)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—K(901)	60 (1)
Nb(900)—K(901)—K(901)	60 (1)	O(1)—K(901)—K(901)	79.96 (8)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—O(1)	80.0 (1)
K(901)—Nb(900)—K(901)	60 (1)	O(1)—K(901)—K(901)	100.04 (8)
O(1)—Nb(900)—K(901)	90.0000	O(1)—K(901)—K(901)	133.12 (7)
O(1)—Nb(900)—K(901)	134.7 (1)	K(901)—K(901)—O(1)	46.88 (7)
Nb(900)—K(901)—O(1)	30.9 (1)	O(1)—K(901)—K(901)	46.88 (7)
O(1)—Nb(900)—K(901)	45.3 (1)	O(1)—K(901)—K(901)	100.0 (1)
O(1)—Nb(900)—K(901)	134.7 (1)	O(1)—K(901)—K(901)	80.0 (1)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—O(1)	79.96 (8)
Nb(900)—K(901)—O(1)	30.9 (1)	K(901)—K(901)—O(2)	35 (1)
O(1)—Nb(900)—K(901)	45.3 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—O(1)	90.0000	K(901)—K(901)—Nb(900)	89 (1)
Nb(900)—K(901)—O(1)	90.0000	K(901)—K(901)—Nb(900)	119 (1)
Nb(900)—K(901)—O(2)	90 (1)	K(901)—K(901)—K(901)	59 (1)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—K(901)	179 (2)
Nb(900)—K(901)—K(901)	89 (1)	K(901)—K(901)—O(1)	100.04 (8)
Nb(900)—K(901)—Nb(900)	60 (1)	K(901)—K(901)—O(1)	133.12 (7)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—K(901)—O(1)	80.0 (1)
Nb(900)—K(901)—K(901)	60 (1)	K(901)—K(901)—O(1)	100.0 (1)
Nb(900)—K(901)—K(901)	59 (1)	K(901)—K(901)—O(2)	35 (1)
O(1)—Nb(900)—K(901)	134.7 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(2)	144 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—Nb(900)	59 (1)
O(1)—Nb(900)—K(901)	134.74 (6)	K(901)—K(901)—Nb(900)	59 (1)
Nb(900)—K(901)—O(1)	30.92 (2)	K(901)—K(901)—K(901)	59 (1)
O(1)—Nb(900)—K(901)	45.3 (1)	O(1)—K(901)—K(901)	100.04 (8)
Nb(900)—K(901)—O(1)	30.92 (8)	K(901)—K(901)—O(1)	79.96 (8)
O(1)—Nb(900)—K(901)	45.26 (6)	O(1)—K(901)—K(901)	79.96 (8)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	100.0 (1)
Nb(900)—K(901)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	80.0 (1)
Nb(900)—K(901)—O(2)	90 (1)	O(1)—K(901)—K(901)	133.12 (7)
Nb(900)—K(901)—O(2)	89 (1)	K(901)—K(901)—O(1)	46.88 (7)
Nb(900)—K(901)—K(901)	119 (1)	O(1)—K(901)—K(901)	46.88 (7)
Nb(900)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—K(901)	144 (1)
Nb(900)—K(901)—K(901)	89 (1)	O(2)—K(901)—O(1)	82.14 (9)
Nb(900)—K(901)—O(1)	149.08 (2)	K(901)—O(1)—Nb(900)	103.8 (1)
Nb(900)—K(901)—O(1)	149.08 (8)	K(901)—O(1)—Nb(900)	103.8 (1)
Nb(900)—O(1)—Nb(900)	141.8 (4)	K(901)—O(1)—K(901)	86.2 (2)
Nb(900)—O(1)—K(901)	103.8 (1)	O(1)—K(901)—O(1)	180.0 (1)
Nb(900)—O(1)—K(901)	103.8 (1)	O(1)—K(901)—O(1)	118.16 (8)
O(1)—Nb(900)—O(1)	89.5 (1)	O(1)—K(901)—O(1)	61.84 (8)
O(1)—Nb(900)—O(1)	90.5 (1)	O(1)—K(901)—O(1)	61.84 (8)
O(1)—Nb(900)—O(1)	90.5 (1)	O(1)—K(901)—O(1)	118.16 (8)
O(1)—Nb(900)—O(1)	180.0 (3)	O(2)—K(901)—O(1)	97.86 (9)
O(1)—Nb(900)—O(1)	89.5 (1)	O(2)—K(901)—O(1)	97.86 (9)
Nb(900)—O(1)—Nb(900)	141.779 (1)	K(901)—O(1)—Nb(900)	103.8 (1)
Nb(900)—O(1)—K(901)	103.82 (1)	K(901)—O(1)—Nb(900)	103.8 (1)
Nb(900)—O(1)—K(901)	103.8 (2)	K(901)—O(1)—K(901)	86.2 (2)
O(1)—Nb(900)—O(1)	90.5 (2)	O(1)—K(901)—O(1)	61.84 (8)
O(1)—Nb(900)—O(1)	90.5 (1)	O(1)—K(901)—O(1)	118.16 (8)
O(1)—Nb(900)—O(1)	89.5 (2)	O(1)—K(901)—O(1)	118.16 (8)
Nb(900)—O(1)—Nb(900)	141.779 (1)	O(1)—K(901)—O(1)	61.84 (8)
Nb(900)—O(1)—K(901)	103.82 (2)	O(2)—K(901)—O(1)	82.14 (9)
Nb(900)—O(1)—K(901)	103.8 (2)	K(901)—O(1)—K(901)	86.2477 (3)
O(1)—Nb(900)—O(1)	89.5 (2)	O(2)—K(901)—O(1)	82.14 (7)
O(1)—Nb(900)—O(1)	89.5 (1)	K(901)—O(1)—Nb(900)	103.82 (1)
O(1)—Nb(900)—O(1)	90.5 (2)	K(901)—O(1)—Nb(900)	103.8 (2)
Nb(900)—O(1)—Nb(900)	141.779 (1)	O(1)—K(901)—O(1)	180.0 (2)
Nb(900)—O(1)—K(901)	103.82 (2)	O(1)—K(901)—O(1)	61.8 (2)
Nb(900)—O(1)—K(901)	103.8 (2)	O(1)—K(901)—O(1)	118.2 (2)
O(1)—Nb(900)—O(1)	89.5 (1)	O(2)—K(901)—O(1)	97.86 (7)
O(1)—Nb(900)—O(1)	180.0 (2)	O(2)—K(901)—O(1)	97.86 (7)
Nb(900)—O(1)—Nb(900)	141.8 (4)	K(901)—O(1)—Nb(900)	103.82 (2)
Nb(900)—O(1)—K(901)	103.8 (1)	K(901)—O(1)—Nb(900)	103.8 (2)
Nb(900)—O(1)—K(901)	103.8 (1)	K(901)—O(1)—K(901)	86.2477 (3)
O(1)—Nb(900)—O(1)	90.5 (1)	O(1)—K(901)—O(1)	118.2 (2)
Nb(900)—O(1)—Nb(900)	141.779 (1)	O(1)—K(901)—O(1)	61.8 (2)
Nb(900)—O(1)—K(901)	103.8 (2)	O(2)—K(901)—O(1)	82.14 (7)
Nb(900)—O(1)—K(901)	103.82 (1)	O(2)—K(901)—O(1)	97.86 (7)
K(901)—K(901)—Nb(900)	89 (1)	K(901)—O(1)—Nb(900)	103.82 (2)
K(901)—K(901)—Nb(900)	119 (1)	K(901)—O(1)—Nb(900)	103.8 (2)
O(2)—K(901)—Nb(900)	89 (1)	K(901)—O(1)—K(901)	86.2477 (3)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—O(1)	180.0 (2)
Nb(900)—K(901)—Nb(900)	179 (2)	O(2)—K(901)—O(1)	82.14 (7)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—O(1)—K(901)	86.2477 (3)
Nb(900)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(1)	82.14 (7)
Nb(900)—K(901)—Nb(900)	59 (1)	K(901)—O(1)—Nb(900)	103.82 (1)
K(901)—K(901)—Nb(900)	119 (1)	K(901)—O(1)—Nb(900)	103.8 (2)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—O(1)	97.86 (7)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—O(2)	179 (3)
K(901)—Nb(900)—K(901)	59 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—K(901)—Nb(900)	59 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—K(901)—Nb(900)	89 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	45.3 (1)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	30.92 (2)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	149.08 (2)	O(1)—Nb(900)—K(901)	45.3 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	K(901)—O(1)—Nb(900)	103.8 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	O(1)—Nb(900)—K(901)	45.3 (1)
K(901)—Nb(900)—O(1)	45.26 (6)	K(901)—O(1)—Nb(900)	103.8 (1)
O(1)—K(901)—Nb(900)	30.92 (8)	O(1)—Nb(900)—O(1)	89.5 (1)
O(1)—K(901)—Nb(900)	149.08 (8)	O(1)—Nb(900)—O(1)	89.5 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—Nb(900)—O(1)	90.5 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(1)—Nb(900)—O(1)	90.5 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—Nb(900)—K(901)	90.0000
K(901)—K(901)—Nb(900)	89 (1)	O(1)—Nb(900)—K(901)	90.0000
O(2)—K(901)—Nb(900)	89 (1)	O(1)—Nb(900)—O(1)	180.0 (3)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—Nb(900)	30.92 (2)
Nb(900)—K(901)—Nb(900)	60 (1)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	79.96 (8)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—K(901)	46.88 (9)
K(901)—K(901)—Nb(900)	89 (1)	K(901)—O(1)—K(901)	86.2 (2)
K(901)—Nb(900)—K(901)	60 (1)	O(1)—K(901)—O(1)	61.84 (8)
K(901)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—O(1)	61.84 (8)
K(901)—Nb(900)—K(901)	59 (1)	O(1)—K(901)—O(1)	118.16 (8)
K(901)—K(901)—Nb(900)	60 (1)	O(1)—K(901)—O(2)	97.86 (9)
K(901)—Nb(900)—O(1)	45.3 (1)	O(1)—K(901)—O(2)	82.14 (9)
O(1)—K(901)—Nb(900)	30.92 (2)	O(1)—K(901)—Nb(900)	90.0000
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	79.96 (8)
O(1)—K(901)—Nb(900)	149.08 (2)	O(1)—K(901)—O(1)	118.16 (8)
O(1)—K(901)—Nb(900)	149.08 (8)	O(1)—K(901)—O(2)	82.14 (9)
K(901)—Nb(900)—O(1)	45.26 (6)	O(1)—K(901)—Nb(900)	149.08 (2)
O(1)—K(901)—Nb(900)	30.92 (8)	O(1)—K(901)—Nb(900)	149.08 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	133.12 (9)
O(1)—K(901)—Nb(900)	90.0 (1)	O(1)—K(901)—O(1)	180.0 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	O(1)—K(901)—Nb(900)	30.92 (2)
O(2)—K(901)—Nb(900)	90 (1)	O(1)—K(901)—Nb(900)	90.0000
K(901)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—K(901)	46.88 (9)
K(901)—Nb(900)—K(901)	59 (1)	O(1)—K(901)—K(901)	79.96 (8)
K(901)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—O(1)	61.84 (8)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—O(1)	118.16 (8)
O(2)—K(901)—Nb(900)	89 (1)	O(1)—K(901)—O(1)	61.84 (8)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—O(2)	82.14 (9)
Nb(900)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—O(2)	97.86 (9)
Nb(900)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—Nb(900)	90.0000
K(901)—Nb(900)—K(901)	59 (1)	O(1)—K(901)—K(901)	79.96 (8)
K(901)—K(901)—Nb(900)	59 (1)	O(1)—K(901)—O(1)	118.16 (8)
K(901)—K(901)—Nb(900)	119 (1)	O(1)—K(901)—O(2)	82.14 (9)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(1)—K(901)—Nb(900)	149.08 (2)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—O(1)	45.3 (1)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	30.92 (2)	O(2)—K(901)—K(901)	144 (1)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—O(1)	82.14 (7)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—O(1)	82.14 (7)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	97.86 (7)
O(1)—K(901)—Nb(900)	149.08 (8)	O(2)—K(901)—O(2)	179 (3)
K(901)—Nb(900)—O(1)	45.26 (6)	O(2)—K(901)—Nb(900)	89 (1)
O(1)—K(901)—Nb(900)	30.92 (8)	O(2)—K(901)—K(901)	35 (1)
O(2)—K(901)—Nb(900)	89 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(1)	97.86 (7)
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—Nb(900)	90 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—Nb(900)	119 (1)	K(901)—O(2)—K(901)	109 (2)
Nb(900)—K(901)—Nb(900)	179 (2)	O(2)—K(901)—O(1)	82.14 (9)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—K(901)	144 (1)
K(901)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—O(1)	97.86 (7)
O(1)—K(901)—Nb(900)	90.0000	O(2)—K(901)—O(1)	82.14 (7)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—O(1)	82.14 (9)
O(1)—K(901)—Nb(900)	90.0000	O(2)—K(901)—O(1)	97.86 (9)
O(1)—K(901)—Nb(900)	149.1 (1)	O(2)—K(901)—O(2)	179 (3)
K(901)—Nb(900)—O(1)	45.3 (1)	O(2)—K(901)—K(901)	35 (1)
O(1)—K(901)—Nb(900)	30.9 (1)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	149.1 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—Nb(900)—O(1)	45.3 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(1)—K(901)—Nb(900)	30.9 (1)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—K(901)	35 (1)
O(2)—K(901)—Nb(900)	90 (1)	K(901)—O(2)—K(901)	109 (2)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—O(1)	97.86 (7)
K(901)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—O(1)	82.14 (7)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(2)—K(901)—Nb(900)	90 (1)	O(2)—K(901)—K(901)	35 (1)
Nb(900)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—O(1)	97.86 (7)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—O(1)	82.14 (9)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—O(1)	82.14 (7)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	90 (1)
O(1)—K(901)—Nb(900)	149.08 (2)	O(2)—K(901)—Nb(900)	90 (1)
K(901)—Nb(900)—O(1)	45.3 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(1)—K(901)—Nb(900)	30.92 (2)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—O(1)	45.26 (6)	K(901)—O(2)—K(901)	109 (2)
O(1)—K(901)—Nb(900)	30.92 (8)	O(2)—K(901)—O(1)	82.14 (7)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	97.86 (9)
O(1)—K(901)—Nb(900)	149.08 (8)	O(2)—K(901)—O(1)	97.86 (7)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—O(2)	179 (3)
O(1)—K(901)—Nb(900)	90.0 (1)	O(2)—K(901)—K(901)	35 (1)
O(2)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—Nb(900)—K(901)	59 (1)	O(2)—K(901)—K(901)	35 (1)
K(901)—K(901)—Nb(900)	60 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—Nb(900)	89 (1)
O(2)—K(901)—Nb(900)	90 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—Nb(900)—K(901)	60 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	59 (1)	O(2)—K(901)—Nb(900)	89 (1)
K(901)—K(901)—Nb(900)	89 (1)	O(2)—K(901)—O(1)	82.14 (7)
K(901)—K(901)—Nb(900)	119 (1)	O(2)—K(901)—O(1)	97.86 (7)
O(1)—K(901)—Nb(900)	90.0000	O(2)—K(901)—O(1)	82.14 (7)
O(1)—K(901)—Nb(900)	90.0000	O(2)—K(901)—O(1)	82.14 (9)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—O(1)	97.86 (9)
K(901)—Nb(900)—O(1)	45.3 (1)	O(2)—K(901)—O(1)	97.86 (7)
O(1)—K(901)—Nb(900)	30.9 (1)	O(2)—K(901)—O(2)	179 (3)
O(1)—K(901)—Nb(900)	149.1 (1)

(373K) top

Crystal data top

K0.67NbO3.5	D_x = 0.986 Mg m⁻³ D_m = 3.000 Mg m⁻³ D_m measured by ?
M_r = 204	Mo Kα radiation, λ = 0.7107 Å
Cubic, Fd3m:1	Cell parameters from 5 reflections
Hall symbol: -F 4vw 2vw 3	θ = 6.3–10.9°
a = 10.665 (8) Å	µ = 1.28 mm⁻¹
V = 1212 (1) Å³	T = 298 K
Z = 4	Prismatic, colorless
F(000) = 336.00	0.20 × 0.20 × 0.20 mm

Data collection top

Rigaku AFC7R diffractometer	θ_max = 44.6°
ω–2θ scans	h = −7→21
352 measured reflections	k = 0→14
325 independent reflections	l = −12→4
131 reflections with F² > 2.0σ(F²)	3 standard reflections every 0 reflections
R_int = 0.045	intensity decay: 0.00%

Refinement top

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/σ²(F_o)
R[F² > 2σ(F²)] = 0.042	(Δ/σ)_max = 0.164
wR(F²) = 0.046	Δρ_max = 25.40 e Å⁻³
S = 1.95	Δρ_min = −33.80 e Å⁻³
325 reflections	Extinction correction: Larson (1970) Crystallographic Computing eq. 22
12 parameters	Extinction coefficient: 21 (1)

Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nb(900)	0.2500	0.2500	0.0000	0.0207 (3)
K(901)	0.5000	−0.2500	−0.2500	0.037 (2)	0.67
O(1)	0.1250	0.3102 (6)	0.1250	0.008 (1)
O(2)	0.3750	0.3750	0.3750	0.38 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nb(900)	0.0207 (6)	0.0207 (6)	0.0207 (6)	−0.0025 (7)	0.0025 (7)	0.0025 (7)
K(901)	0.037 (3)	0.037 (3)	0.037 (3)	−0.025 (3)	−0.025 (3)	0.025 (3)
O(1)	0.009 (2)	0.004 (3)	0.009 (2)	0.0000	0.003 (3)	0.0000
O(2)	0.38 (4)	0.38 (4)	0.38 (4)	0.0000	0.0000	0.0000

Geometric parameters (Å, º) top

Nb(900)—K(901)	3.8 (1)	K(901)—Nb(900)	3.8 (1)
Nb(900)—K(901)	3.8 (1)	K(901)—K(901)	3.8 (1)
Nb(900)—K(901)	3.8 (1)	K(901)—K(901)	3.8 (1)
Nb(900)—K(901)	3.8 (1)	K(901)—K(901)	3.8 (1)
Nb(900)—K(901)	3.8 (1)	K(901)—K(901)	3.8 (1)
Nb(900)—K(901)	3.8 (1)	K(901)—K(901)	3.8 (1)
Nb(900)—O(1)	1.992 (2)	K(901)—K(901)	3.8 (1)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.766 (4)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.766 (4)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.766 (3)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.766 (3)
Nb(900)—O(1)	1.992 (2)	K(901)—O(1)	2.766 (3)
Nb(900)—O(1)	1.992 (4)	K(901)—O(1)	2.766 (3)
Nb(900)—O(1)	1.992 (4)	K(901)—O(2)	2.3 (1)
Nb(900)—O(1)	1.992 (4)	K(901)—O(2)	2.3 (1)
Nb(900)—O(1)	1.992 (4)	O(1)—Nb(900)	1.992 (2)
Nb(900)—O(1)	1.992 (4)	O(1)—K(901)	2.766 (4)
Nb(900)—O(1)	1.992 (4)	O(1)—K(901)	2.766 (4)
K(901)—Nb(900)	3.8 (1)	O(2)—K(901)	2.3 (1)
K(901)—Nb(900)	3.8 (1)	O(2)—K(901)	2.3 (1)
K(901)—Nb(900)	3.8 (1)	O(2)—K(901)	2.3 (1)
K(901)—Nb(900)	3.8 (1)	O(2)—K(901)	2.3 (1)
K(901)—Nb(900)	3.8 (1)

O(1)···O(1)	2.793 (6)	O(1)···O(1)	2.840 (2)
O(1)···O(1)	2.793 (6)	O(1)···O(1)	2.840 (2)
O(1)···O(1)	2.793 (6)	O(1)···O(1)	2.793 (6)
O(1)···O(1)	2.793 (6)	O(1)···O(1)	2.793 (6)
O(1)···O(1)	2.793 (6)	O(1)···O(1)	2.793 (6)
O(1)···O(1)	2.793 (6)	O(1)···O(1)	2.793 (6)
O(1)···O(1)	2.840 (2)	O(1)···O(2)	3.357 (6)
O(1)···O(1)	2.840 (2)	O(2)···O(1)	3.3573 (1)
O(1)···O(1)	2.793 (6)	O(2)···O(1)	3.3573 (1)
O(1)···O(1)	2.793 (6)	O(2)···O(1)	3.357 (6)
O(1)···O(1)	2.793 (6)	O(2)···O(1)	3.3573 (1)
O(1)···O(1)	2.793 (6)	O(2)···O(1)	3.357 (6)
O(1)···O(1)	2.793 (6)	O(2)···O(1)	3.3573 (1)
O(1)···O(1)	2.793 (6)

Nb(900)—K(901)—Nb(900)	60 (2)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	59 (2)	K(901)—Nb(900)—O(1)	90.0000
K(901)—Nb(900)—K(901)	119 (2)	K(901)—Nb(900)—O(1)	45.5 (1)
Nb(900)—K(901)—K(901)	59 (2)	O(1)—K(901)—Nb(900)	30.9 (1)
K(901)—Nb(900)—K(901)	60 (2)	O(1)—K(901)—Nb(900)	149.1 (1)
Nb(900)—K(901)—K(901)	60 (2)	K(901)—Nb(900)—O(1)	45.5 (1)
K(901)—Nb(900)—K(901)	59 (2)	O(1)—K(901)—Nb(900)	30.9 (1)
K(901)—Nb(900)—K(901)	119 (2)	O(1)—K(901)—Nb(900)	149.1 (1)
K(901)—Nb(900)—K(901)	179 (4)	K(901)—Nb(900)—O(1)	90.0000
Nb(900)—K(901)—O(1)	30.88 (2)	O(2)—K(901)—Nb(900)	89 (3)
O(1)—Nb(900)—K(901)	45.5 (1)	K(901)—K(901)—K(901)	119 (2)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	119 (2)
O(1)—Nb(900)—K(901)	90.0 (1)	O(2)—K(901)—K(901)	144 (3)
Nb(900)—K(901)—O(1)	30.88 (7)	K(901)—K(901)—Nb(900)	59 (2)
O(1)—Nb(900)—K(901)	45.47 (6)	K(901)—K(901)—Nb(900)	59 (2)
O(1)—Nb(900)—K(901)	134.5 (1)	K(901)—K(901)—K(901)	59 (2)
O(1)—Nb(900)—K(901)	134.53 (6)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—O(1)	90.00 (9)	K(901)—K(901)—K(901)	179 (4)
Nb(900)—K(901)—O(1)	90.00 (9)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—O(2)	89 (3)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—O(2)	90 (3)	O(1)—K(901)—K(901)	132.96 (9)
Nb(900)—K(901)—Nb(900)	119 (2)	K(901)—K(901)—O(1)	47.04 (9)
Nb(900)—K(901)—K(901)	89 (2)	O(1)—K(901)—K(901)	47.04 (9)
Nb(900)—K(901)—O(1)	149.12 (7)	O(1)—K(901)—K(901)	79.82 (1)
Nb(900)—K(901)—Nb(900)	119 (2)	K(901)—K(901)—O(1)	79.82 (1)
Nb(900)—K(901)—K(901)	119 (2)	O(1)—K(901)—K(901)	100.18 (1)
Nb(900)—K(901)—O(1)	149.12 (2)	K(901)—K(901)—O(1)	79.82 (1)
Nb(900)—K(901)—Nb(900)	59 (2)	O(1)—K(901)—K(901)	100.18 (1)
Nb(900)—K(901)—Nb(900)	59 (2)	O(1)—K(901)—K(901)	79.82 (1)
Nb(900)—K(901)—K(901)	59 (2)	K(901)—K(901)—O(2)	35 (2)
K(901)—Nb(900)—K(901)	59 (2)	O(2)—K(901)—K(901)	35 (2)
K(901)—Nb(900)—K(901)	179 (4)	K(901)—K(901)—K(901)	119 (2)
K(901)—Nb(900)—K(901)	119 (2)	K(901)—K(901)—K(901)	179 (4)
Nb(900)—K(901)—K(901)	59 (2)	O(2)—K(901)—K(901)	144 (3)
K(901)—Nb(900)—K(901)	59 (2)	K(901)—K(901)—Nb(900)	59 (2)
O(1)—Nb(900)—K(901)	134.5 (1)	K(901)—K(901)—Nb(900)	59 (2)
Nb(900)—K(901)—O(1)	30.88 (7)	K(901)—K(901)—K(901)	59 (2)
O(1)—Nb(900)—K(901)	45.47 (6)	K(901)—K(901)—K(901)	119 (2)
O(1)—Nb(900)—K(901)	134.53 (6)	K(901)—K(901)—K(901)	59 (2)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—O(1)	30.88 (2)	O(1)—K(901)—K(901)	79.82 (7)
O(1)—Nb(900)—K(901)	45.5 (1)	K(901)—K(901)—O(1)	79.8 (1)
Nb(900)—K(901)—O(1)	90.00 (9)	O(1)—K(901)—K(901)	100.18 (7)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(1)	79.82 (7)
Nb(900)—K(901)—O(1)	90.00 (9)	O(1)—K(901)—K(901)	79.8 (1)
Nb(900)—K(901)—O(2)	89 (3)	O(1)—K(901)—K(901)	100.2 (1)
Nb(900)—K(901)—O(2)	89 (3)	K(901)—K(901)—O(1)	47.04 (7)
Nb(900)—K(901)—K(901)	119 (2)	O(1)—K(901)—K(901)	47.04 (7)
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—K(901)	132.96 (7)
Nb(900)—K(901)—Nb(900)	179 (4)	K(901)—K(901)—O(2)	35 (2)
Nb(900)—K(901)—K(901)	89 (2)	O(2)—K(901)—K(901)	35 (2)
Nb(900)—K(901)—O(1)	149.12 (7)	K(901)—K(901)—Nb(900)	119 (2)
Nb(900)—K(901)—O(1)	149.12 (2)	K(901)—K(901)—Nb(900)	119 (2)
Nb(900)—K(901)—Nb(900)	60 (2)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—Nb(900)	59 (2)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—K(901)	59 (2)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—K(901)	60 (2)	K(901)—K(901)—K(901)	59 (2)
K(901)—Nb(900)—K(901)	119 (2)	K(901)—K(901)—O(1)	132.96 (9)
K(901)—Nb(900)—K(901)	179 (4)	K(901)—K(901)—O(1)	100.18 (1)
K(901)—Nb(900)—K(901)	119 (2)	K(901)—K(901)—O(1)	100.18 (1)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—O(2)	35 (2)
Nb(900)—K(901)—O(1)	30.9 (1)	O(2)—K(901)—K(901)	35 (2)
O(1)—Nb(900)—K(901)	45.5 (1)	K(901)—K(901)—Nb(900)	59 (2)
O(1)—Nb(900)—K(901)	134.5 (1)	K(901)—K(901)—Nb(900)	59 (2)
Nb(900)—K(901)—O(1)	30.9 (1)	K(901)—K(901)—K(901)	119 (2)
O(1)—Nb(900)—K(901)	45.5 (1)	K(901)—K(901)—O(1)	47.04 (9)
O(1)—Nb(900)—K(901)	90.0000	O(1)—K(901)—K(901)	47.04 (9)
Nb(900)—K(901)—O(1)	90.0000	O(1)—K(901)—K(901)	132.96 (9)
O(1)—Nb(900)—K(901)	134.5 (1)	O(1)—K(901)—K(901)	100.18 (1)
Nb(900)—K(901)—O(1)	90.0000	O(1)—K(901)—K(901)	79.82 (1)
Nb(900)—K(901)—O(2)	89 (3)	K(901)—K(901)—O(1)	79.82 (1)
Nb(900)—K(901)—O(2)	90 (3)	O(1)—K(901)—K(901)	79.82 (1)
Nb(900)—K(901)—K(901)	89 (2)	O(1)—K(901)—K(901)	100.18 (1)
Nb(900)—K(901)—Nb(900)	179 (4)	K(901)—K(901)—O(1)	79.82 (1)
Nb(900)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—K(901)	144 (3)
Nb(900)—K(901)—Nb(900)	119 (2)	K(901)—K(901)—Nb(900)	119 (2)
Nb(900)—K(901)—K(901)	119 (2)	K(901)—K(901)—Nb(900)	89 (2)
Nb(900)—K(901)—O(1)	149.1 (1)	K(901)—K(901)—K(901)	179 (4)
Nb(900)—K(901)—O(1)	149.1 (1)	K(901)—K(901)—K(901)	60 (2)
Nb(900)—K(901)—Nb(900)	59 (2)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—Nb(900)	59 (2)	K(901)—K(901)—O(1)	132.96 (7)
Nb(900)—K(901)—K(901)	59 (2)	K(901)—K(901)—O(1)	100.18 (7)
Nb(900)—K(901)—K(901)	59 (2)	K(901)—K(901)—O(1)	100.2 (1)
K(901)—Nb(900)—K(901)	59 (2)	K(901)—K(901)—O(1)	79.8 (1)
K(901)—Nb(900)—K(901)	119 (2)	K(901)—K(901)—O(2)	144 (3)
Nb(900)—K(901)—O(1)	30.88 (2)	K(901)—K(901)—O(2)	35 (2)
O(1)—Nb(900)—K(901)	45.5 (1)	O(2)—K(901)—K(901)	35 (2)
O(1)—Nb(900)—K(901)	134.53 (6)	K(901)—K(901)—Nb(900)	59 (2)
Nb(900)—K(901)—O(1)	30.88 (7)	K(901)—K(901)—Nb(900)	59 (2)
O(1)—Nb(900)—K(901)	45.47 (6)	K(901)—K(901)—K(901)	60 (2)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—K(901)	179 (4)
O(1)—Nb(900)—K(901)	134.5 (1)	O(1)—K(901)—K(901)	100.18 (7)
Nb(900)—K(901)—O(1)	90.00 (9)	O(1)—K(901)—K(901)	79.82 (7)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(1)	47.04 (7)
Nb(900)—K(901)—O(1)	90.00 (9)	O(1)—K(901)—K(901)	47.04 (7)
Nb(900)—K(901)—O(2)	89 (3)	O(1)—K(901)—K(901)	132.96 (7)
Nb(900)—K(901)—O(2)	89 (3)	O(1)—K(901)—K(901)	79.8 (1)
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—K(901)	100.2 (1)
Nb(900)—K(901)—K(901)	89 (2)	K(901)—K(901)—O(1)	79.82 (7)
Nb(900)—K(901)—O(1)	149.12 (7)	O(2)—K(901)—K(901)	144 (3)
Nb(900)—K(901)—Nb(900)	60 (2)	K(901)—K(901)—K(901)	119 (2)
Nb(900)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—K(901)	144 (3)
Nb(900)—K(901)—K(901)	60 (2)	K(901)—K(901)—Nb(900)	59 (2)
Nb(900)—K(901)—K(901)	59 (2)	K(901)—K(901)—Nb(900)	59 (2)
K(901)—Nb(900)—K(901)	60 (2)	K(901)—K(901)—K(901)	60 (2)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—K(901)	60 (2)
O(1)—Nb(900)—K(901)	134.5 (1)	O(1)—K(901)—K(901)	79.82 (7)
Nb(900)—K(901)—O(1)	30.9 (1)	K(901)—K(901)—O(1)	79.8 (1)
O(1)—Nb(900)—K(901)	45.5 (1)	O(1)—K(901)—K(901)	100.18 (7)
O(1)—Nb(900)—K(901)	134.5 (1)	O(1)—K(901)—K(901)	132.96 (7)
O(1)—Nb(900)—K(901)	90.0000	K(901)—K(901)—O(1)	47.04 (7)
Nb(900)—K(901)—O(1)	30.9 (1)	O(1)—K(901)—K(901)	47.04 (7)
O(1)—Nb(900)—K(901)	45.5 (1)	O(1)—K(901)—K(901)	100.2 (1)
Nb(900)—K(901)—O(1)	90.0000	O(1)—K(901)—K(901)	79.8 (1)
Nb(900)—K(901)—O(1)	90.0000	K(901)—K(901)—O(1)	79.82 (7)
Nb(900)—K(901)—O(2)	90 (3)	K(901)—K(901)—O(2)	35 (2)
Nb(900)—K(901)—O(2)	89 (3)	O(2)—K(901)—K(901)	35 (2)
Nb(900)—K(901)—K(901)	89 (2)	K(901)—K(901)—Nb(900)	89 (2)
Nb(900)—K(901)—Nb(900)	60 (2)	K(901)—K(901)—Nb(900)	119 (2)
Nb(900)—K(901)—Nb(900)	59 (2)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—K(901)	60 (2)	K(901)—K(901)—K(901)	179 (4)
Nb(900)—K(901)—K(901)	59 (2)	K(901)—K(901)—O(1)	100.18 (7)
O(1)—Nb(900)—K(901)	134.5 (1)	K(901)—K(901)—O(1)	132.96 (7)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(1)	79.8 (1)
O(1)—Nb(900)—K(901)	90.0 (1)	K(901)—K(901)—O(1)	100.2 (1)
O(1)—Nb(900)—K(901)	134.53 (6)	K(901)—K(901)—O(2)	35 (2)
Nb(900)—K(901)—O(1)	30.88 (2)	O(2)—K(901)—K(901)	35 (2)
O(1)—Nb(900)—K(901)	45.5 (1)	K(901)—K(901)—O(2)	144 (3)
Nb(900)—K(901)—O(1)	30.88 (7)	K(901)—K(901)—Nb(900)	59 (2)
O(1)—Nb(900)—K(901)	45.47 (6)	K(901)—K(901)—Nb(900)	59 (2)
Nb(900)—K(901)—O(1)	90.00 (9)	K(901)—K(901)—K(901)	59 (2)
Nb(900)—K(901)—O(1)	90.00 (9)	O(1)—K(901)—K(901)	100.18 (7)
Nb(900)—K(901)—O(2)	90 (3)	K(901)—K(901)—O(1)	79.82 (7)
Nb(900)—K(901)—O(2)	89 (3)	O(1)—K(901)—K(901)	79.82 (7)
Nb(900)—K(901)—K(901)	119 (2)	O(1)—K(901)—K(901)	100.2 (1)
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—K(901)	79.8 (1)
Nb(900)—K(901)—Nb(900)	179 (4)	O(1)—K(901)—K(901)	132.96 (7)
Nb(900)—K(901)—K(901)	89 (2)	K(901)—K(901)—O(1)	47.04 (7)
Nb(900)—K(901)—O(1)	149.12 (2)	O(1)—K(901)—K(901)	47.04 (7)
Nb(900)—K(901)—O(1)	149.12 (7)	O(2)—K(901)—K(901)	144 (3)
Nb(900)—O(1)—Nb(900)	142.4 (3)	O(2)—K(901)—O(1)	82.30 (9)
Nb(900)—O(1)—K(901)	103.6 (1)	K(901)—O(1)—Nb(900)	103.6 (1)
Nb(900)—O(1)—K(901)	103.6 (1)	K(901)—O(1)—Nb(900)	103.6 (1)
O(1)—Nb(900)—O(1)	89.1 (1)	K(901)—O(1)—K(901)	85.9 (2)
O(1)—Nb(900)—O(1)	90.9 (1)	O(1)—K(901)—O(1)	180.0 (1)
O(1)—Nb(900)—O(1)	90.9 (1)	O(1)—K(901)—O(1)	118.23 (7)
O(1)—Nb(900)—O(1)	89.1 (1)	O(1)—K(901)—O(1)	61.77 (7)
Nb(900)—O(1)—Nb(900)	142.3940 (9)	O(1)—K(901)—O(1)	61.77 (7)
Nb(900)—O(1)—K(901)	103.64 (1)	O(1)—K(901)—O(1)	118.23 (7)
Nb(900)—O(1)—K(901)	103.6 (2)	O(2)—K(901)—O(1)	97.70 (9)
O(1)—Nb(900)—O(1)	90.9 (2)	O(2)—K(901)—O(1)	97.70 (9)
O(1)—Nb(900)—O(1)	90.9 (1)	K(901)—O(1)—Nb(900)	103.6 (1)
O(1)—Nb(900)—O(1)	89.1 (2)	K(901)—O(1)—Nb(900)	103.6 (1)
Nb(900)—O(1)—Nb(900)	142.3940 (9)	K(901)—O(1)—K(901)	85.9 (2)
Nb(900)—O(1)—K(901)	103.64 (1)	O(1)—K(901)—O(1)	61.77 (7)
Nb(900)—O(1)—K(901)	103.6 (2)	O(1)—K(901)—O(1)	118.23 (7)
O(1)—Nb(900)—O(1)	89.1 (2)	O(1)—K(901)—O(1)	118.23 (7)
O(1)—Nb(900)—O(1)	89.1 (1)	O(1)—K(901)—O(1)	61.77 (7)
O(1)—Nb(900)—O(1)	90.9 (2)	O(2)—K(901)—O(1)	82.30 (9)
Nb(900)—O(1)—Nb(900)	142.3940 (9)	K(901)—O(1)—K(901)	85.9276 (3)
Nb(900)—O(1)—K(901)	103.64 (1)	O(2)—K(901)—O(1)	82.30 (7)
Nb(900)—O(1)—K(901)	103.6 (2)	K(901)—O(1)—Nb(900)	103.64 (1)
O(1)—Nb(900)—O(1)	89.1 (1)	K(901)—O(1)—Nb(900)	103.6 (2)
O(1)—Nb(900)—O(1)	180.0 (2)	O(1)—K(901)—O(1)	61.8 (1)
Nb(900)—O(1)—Nb(900)	142.4 (3)	O(1)—K(901)—O(1)	118.2 (1)
Nb(900)—O(1)—K(901)	103.6 (1)	O(2)—K(901)—O(1)	97.70 (7)
Nb(900)—O(1)—K(901)	103.6 (1)	O(2)—K(901)—O(1)	97.70 (7)
O(1)—Nb(900)—O(1)	90.9 (1)	K(901)—O(1)—Nb(900)	103.64 (1)
Nb(900)—O(1)—Nb(900)	142.3940 (9)	K(901)—O(1)—Nb(900)	103.6 (2)
Nb(900)—O(1)—K(901)	103.6 (2)	K(901)—O(1)—K(901)	85.9276 (3)
Nb(900)—O(1)—K(901)	103.64 (1)	O(1)—K(901)—O(1)	118.2 (1)
K(901)—K(901)—Nb(900)	89 (2)	O(1)—K(901)—O(1)	61.8 (1)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—O(1)	82.30 (7)
O(2)—K(901)—Nb(900)	89 (3)	O(2)—K(901)—O(1)	97.70 (7)
Nb(900)—K(901)—Nb(900)	59 (2)	K(901)—O(1)—Nb(900)	103.64 (1)
Nb(900)—K(901)—Nb(900)	179 (4)	K(901)—O(1)—Nb(900)	103.6 (2)
Nb(900)—K(901)—Nb(900)	119 (2)	K(901)—O(1)—K(901)	85.9276 (3)
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—O(1)	180.0 (2)
Nb(900)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—O(1)	82.30 (7)
K(901)—K(901)—Nb(900)	119 (2)	K(901)—O(1)—K(901)	85.9276 (3)
K(901)—Nb(900)—K(901)	59 (2)	O(2)—K(901)—O(1)	82.30 (7)
K(901)—K(901)—Nb(900)	59 (2)	K(901)—O(1)—Nb(900)	103.64 (1)
K(901)—Nb(900)—K(901)	59 (2)	K(901)—O(1)—Nb(900)	103.6 (2)
K(901)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—O(1)	97.70 (7)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—O(2)	179 (7)
K(901)—Nb(900)—O(1)	45.5 (1)	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	30.88 (2)	K(901)—O(2)—K(901)	109 (4)
K(901)—Nb(900)—O(1)	90.0 (1)	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	149.12 (2)	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	90.00 (9)	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	90.00 (9)	K(901)—O(2)—K(901)	109 (4)
K(901)—Nb(900)—O(1)	45.47 (6)	O(1)—Nb(900)—K(901)	45.5 (1)
O(1)—K(901)—Nb(900)	30.88 (7)	K(901)—O(1)—Nb(900)	103.6 (1)
O(1)—K(901)—Nb(900)	149.12 (7)	O(1)—Nb(900)—K(901)	45.5 (1)
K(901)—Nb(900)—O(1)	90.0 (1)	K(901)—O(1)—Nb(900)	103.6 (1)
O(2)—K(901)—Nb(900)	89 (3)	O(1)—Nb(900)—O(1)	89.1 (1)
K(901)—K(901)—Nb(900)	119 (2)	O(1)—Nb(900)—O(1)	89.1 (1)
K(901)—K(901)—Nb(900)	89 (2)	O(1)—Nb(900)—O(1)	90.9 (1)
O(2)—K(901)—Nb(900)	89 (3)	O(1)—Nb(900)—O(1)	90.9 (1)
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—Nb(900)—K(901)	90.0000
Nb(900)—K(901)—Nb(900)	60 (2)	O(1)—Nb(900)—K(901)	90.0000
Nb(900)—K(901)—Nb(900)	179 (4)	O(1)—K(901)—Nb(900)	30.88 (2)
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—Nb(900)	90.0000
K(901)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—K(901)	79.82 (7)
K(901)—K(901)—Nb(900)	89 (2)	O(1)—K(901)—K(901)	47.04 (9)
K(901)—Nb(900)—K(901)	60 (2)	K(901)—O(1)—K(901)	85.9 (2)
K(901)—K(901)—Nb(900)	59 (2)	O(1)—K(901)—O(1)	61.77 (7)
K(901)—Nb(900)—K(901)	59 (2)	O(1)—K(901)—O(1)	61.77 (7)
K(901)—K(901)—Nb(900)	60 (2)	O(1)—K(901)—O(1)	118.23 (7)
K(901)—Nb(900)—O(1)	45.5 (1)	O(1)—K(901)—O(2)	97.70 (9)
O(1)—K(901)—Nb(900)	30.88 (2)	O(1)—K(901)—O(2)	82.30 (9)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—Nb(900)	90.0000
O(1)—K(901)—Nb(900)	149.12 (2)	O(1)—K(901)—K(901)	79.82 (7)
O(1)—K(901)—Nb(900)	149.12 (7)	O(1)—K(901)—O(1)	118.23 (7)
K(901)—Nb(900)—O(1)	45.47 (6)	O(1)—K(901)—Nb(900)	149.12 (2)
O(1)—K(901)—Nb(900)	30.88 (7)	O(1)—K(901)—Nb(900)	149.12 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—K(901)	132.96 (9)
O(1)—K(901)—Nb(900)	90.00 (9)	O(1)—K(901)—Nb(900)	30.88 (2)
O(1)—K(901)—Nb(900)	90.00 (9)	O(1)—K(901)—Nb(900)	90.0000
O(2)—K(901)—Nb(900)	90 (3)	O(1)—K(901)—K(901)	47.04 (9)
K(901)—K(901)—Nb(900)	89 (2)	O(1)—K(901)—K(901)	79.82 (7)
K(901)—Nb(900)—K(901)	59 (2)	O(1)—K(901)—O(1)	61.77 (7)
K(901)—K(901)—Nb(900)	59 (2)	O(1)—K(901)—O(1)	118.23 (7)
K(901)—Nb(900)—O(1)	90.0 (1)	O(1)—K(901)—O(1)	61.77 (7)
O(2)—K(901)—Nb(900)	89 (3)	O(1)—K(901)—O(2)	82.30 (9)
Nb(900)—K(901)—Nb(900)	59 (2)	O(1)—K(901)—O(2)	97.70 (9)
Nb(900)—K(901)—Nb(900)	59 (2)	O(1)—K(901)—Nb(900)	90.0000
Nb(900)—K(901)—Nb(900)	119 (2)	O(1)—K(901)—K(901)	79.82 (7)
K(901)—Nb(900)—K(901)	59 (2)	O(1)—K(901)—O(1)	118.23 (7)
K(901)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—K(901)	35 (2)
K(901)—K(901)—Nb(900)	89 (2)	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	149.12 (2)	O(2)—K(901)—K(901)	144 (3)
K(901)—Nb(900)—O(1)	45.5 (1)	O(2)—K(901)—O(1)	82.30 (7)
O(1)—K(901)—Nb(900)	30.88 (2)	O(2)—K(901)—O(1)	82.30 (7)
O(1)—K(901)—Nb(900)	90.00 (9)	O(2)—K(901)—O(1)	97.70 (7)
O(1)—K(901)—Nb(900)	90.00 (9)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—K(901)	35 (2)
O(1)—K(901)—Nb(900)	149.12 (7)	K(901)—O(2)—K(901)	109 (4)
K(901)—Nb(900)—O(1)	45.47 (6)	O(2)—K(901)—O(1)	97.70 (7)
O(1)—K(901)—Nb(900)	30.88 (7)	O(2)—K(901)—Nb(900)	90 (3)
O(2)—K(901)—Nb(900)	89 (3)	O(2)—K(901)—Nb(900)	90 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—K(901)	35 (2)
K(901)—Nb(900)—K(901)	60 (2)	K(901)—O(2)—K(901)	109 (4)
K(901)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—O(1)	82.30 (9)
O(2)—K(901)—Nb(900)	89 (3)	O(2)—K(901)—Nb(900)	89 (3)
Nb(900)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—Nb(900)	89 (3)
Nb(900)—K(901)—Nb(900)	179 (4)	O(2)—K(901)—K(901)	35 (2)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—K(901)	144 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—O(1)	97.70 (7)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—O(1)	82.30 (7)
K(901)—Nb(900)—K(901)	59 (2)	O(2)—K(901)—O(1)	82.30 (9)
K(901)—K(901)—Nb(900)	60 (2)	O(2)—K(901)—O(1)	97.70 (9)
O(1)—K(901)—Nb(900)	90.0000	O(2)—K(901)—O(2)	179 (7)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—K(901)	35 (2)
O(1)—K(901)—Nb(900)	90.0000	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	149.1 (1)	O(2)—K(901)—Nb(900)	90 (3)
K(901)—Nb(900)—O(1)	45.5 (1)	O(2)—K(901)—Nb(900)	89 (3)
O(1)—K(901)—Nb(900)	30.9 (1)	O(2)—K(901)—Nb(900)	90 (3)
O(1)—K(901)—Nb(900)	149.1 (1)	O(2)—K(901)—K(901)	35 (2)
K(901)—Nb(900)—O(1)	45.5 (1)	K(901)—O(2)—K(901)	109 (4)
O(1)—K(901)—Nb(900)	30.9 (1)	O(2)—K(901)—O(1)	97.70 (7)
K(901)—Nb(900)—O(1)	90.0000	O(2)—K(901)—O(1)	82.30 (7)
O(2)—K(901)—Nb(900)	90 (3)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—Nb(900)—K(901)	59 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	60 (2)	O(2)—K(901)—K(901)	35 (2)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—K(901)	35 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—O(1)	97.70 (7)
O(2)—K(901)—Nb(900)	90 (3)	O(2)—K(901)—O(1)	82.30 (9)
Nb(900)—K(901)—Nb(900)	60 (2)	O(2)—K(901)—O(1)	82.30 (7)
K(901)—Nb(900)—K(901)	60 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—Nb(900)	90 (3)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—Nb(900)	90 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—K(901)	35 (2)
O(1)—K(901)—Nb(900)	149.12 (2)	K(901)—O(2)—K(901)	109 (4)
K(901)—Nb(900)—O(1)	45.5 (1)	O(2)—K(901)—O(1)	82.30 (7)
O(1)—K(901)—Nb(900)	30.88 (2)	O(2)—K(901)—O(1)	97.70 (9)
K(901)—Nb(900)—O(1)	45.47 (6)	O(2)—K(901)—O(1)	97.70 (7)
O(1)—K(901)—Nb(900)	30.88 (7)	O(2)—K(901)—K(901)	35 (2)
K(901)—Nb(900)—O(1)	90.0 (1)	O(2)—K(901)—K(901)	35 (2)
O(1)—K(901)—Nb(900)	149.12 (7)	O(2)—K(901)—K(901)	35 (2)
O(1)—K(901)—Nb(900)	90.00 (9)	O(2)—K(901)—Nb(900)	89 (3)
O(1)—K(901)—Nb(900)	90.00 (9)	O(2)—K(901)—Nb(900)	89 (3)
O(2)—K(901)—Nb(900)	89 (3)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—Nb(900)—K(901)	59 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	60 (2)	O(2)—K(901)—Nb(900)	89 (3)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—Nb(900)	89 (3)
O(2)—K(901)—Nb(900)	90 (3)	O(2)—K(901)—O(1)	82.30 (7)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—O(1)	97.70 (7)
K(901)—Nb(900)—K(901)	60 (2)	O(2)—K(901)—O(1)	82.30 (7)
K(901)—K(901)—Nb(900)	59 (2)	O(2)—K(901)—O(1)	82.30 (9)
K(901)—K(901)—Nb(900)	89 (2)	O(2)—K(901)—O(1)	97.70 (9)
K(901)—K(901)—Nb(900)	119 (2)	O(2)—K(901)—O(1)	97.70 (7)
O(1)—K(901)—Nb(900)	90.0000

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