New insights into BaTi1–xSnxO3 (0 ≤ x ≤ 0.20) phase diagram from neutron diffraction data

Veselinović, L.; Mitrić, M.; Avdeev, M.; Marković, S.; Uskoković, D.

doi:10.1107/S1600576716013157

New insights into BaTi_1–xSn_xO₃ (0 ≤ x ≤ 0.20) phase diagram from neutron diffraction data

L. Veselinović, M. Mitrić, M. Avdeev, S. Marković and D. Uskoković

Neutron powder diffraction (NPD) was employed to further investigate the BaTi_1−xSn_xO₃ (BTS) system previously studied by X-ray diffraction. The room-temperature phase compositions and crystal structures of BTS samples with x = 0, 0.025, 0.05, 0.07, 0.10, 0.12, 0.15 and 0.20 were refined by the Rietveld method using NPD data. It is well known that barium titanate powder (x = 0) crystallizes in the tetragonal P4mm space group. The crystal structures of the samples with 0.025 ≤ x ≤ 0.07 were refined as mixtures of P4mm and Amm2 phases; those with x = 0.1 and 0.12 show the coexistence of rhombohedral R3m and cubic phases, while the samples with x = 0.15 and 0.20 crystallize in a single cubic $Pm{\overline 3}m$ phase. Temperature-dependent NPD was used to characterize the BaTi_0.95Sn_0.05O₃ sample at 273, 333 and 373 K, and it was found to form single-phase Amm2, P4mm and $Pm{\overline 3}m$ structures at these respective temperatures. The NPD results are in agreement with data obtained by differential scanning calorimetry and dielectric permittivity measurements, which show a paraelectric–ferroelectric transition (associated with structural transition) from $Pm{\overline 3}m$ to P4mm at about 353 K followed by a P4mm to Amm2 phase transition at about 303 K.

Keywords: barium titanate stannate; neutron powder diffraction; Rietveld refinement.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576716013157/ks5519sup1.cif Contains datablocks BTS5_0C, BTS5_60C, BTS5_110C, BT, BTS2.5Tetragonal, BTS2.5Orthorombic, BTS5Tetragonal, BTS5Orthorhombic, BTS7Tetragonal, BTS7Orthorhombic, BTS10Cubic, BTS10Rhombohedral, BTS12Cubic, BTS12Rhombohedral, BTS15, BTS20
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5_0Csup2.hkl Contains datablock BTS5_0C
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5_60Csup3.hkl Contains datablock BTS5_60C
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5_110Csup4.hkl Contains datablock BTS5_110C
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS2.5Tetragonalsup5.hkl Contains datablock BTS2.5Tetragonal
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS2.5Orthorombicsup6.hkl Contains datablock BTS2.5Orthorombic
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5Tetragonalsup7.hkl Contains datablock BTS5Tetragonal
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS7Tetragonalsup8.hkl Contains datablock BTS7Tetragonal
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS7Orthorhombicsup9.hkl Contains datablock BTS7Orthorhombic
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS10Cubicsup10.hkl Contains datablock BTS10Cubic
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS10Rhombohedralsup11.hkl Contains datablock BTS10Rhombohedral
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS12Cubicsup12.hkl Contains datablock BTS12Cubic
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS12Rhombohedralsup13.hkl Contains datablock BTS12Rhombohedral
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS15sup14.hkl Contains datablock BTS15
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS20sup15.hkl Contains datablock BTS20
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTsup16.hkl Contains datablock BT
	Structure factor file (CIF format) https://doi.org/10.1107/S1600576716013157/ks5519BTS5Orthorhombicsup17.hkl Contains datablock BTS5Orthorhombic

CCDC references: 1499348; 1499349; 1499350; 1499351; 1499352; 1499353; 1499354; 1499355; 1499356; 1499357; 1499358; 1499359; 1499360; 1499361; 1499362; 1499363

Computing details top

For all structures, program(s) used to refine structure: FULLPROF.

(BTS5_0C) top

Crystal data top

Orthorhombic, Amm2	c = 5.6615 (9) Å
Hall symbol: A 2 -2	V = 127.46 (3) Å³
a = 3.9844 (6) Å	Constant Wavelength Neutron Diffraction radiation
b = 5.6504 (9) Å

Data collection top

Radiation source: nuclear reactor

2θ_min = 7.470°, 2θ_max = 154.199°, 2θ_step = 0.050°

Refinement top

R_p = 5.265	2936 data points
R_wp = 6.880	21 parameters
R_exp = 7.297	0 restraints
R_Bragg = 5.883

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	−0.00949
Ti	0.50000	0.00000	0.50254	−0.00311	0.93511
Sn	0.50000	0.00000	0.50254	−0.00311	0.06489
O1	0.00000	0.00000	0.48958	−0.00330
O2	0.50000	0.25040	0.24592	−0.00045

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	−0.00797	0.00333	−0.02382	0.00000	0.00000	0.00000
Ti	0.00198	−0.03366	0.02234	0.00000	0.00000	0.00000
Sn	0.00198	−0.03366	0.02234	0.00000	0.00000	0.00000
O1	0.00466	−0.00516	−0.00942	0.00000	0.00000	0.00000
O2	−0.00292	−0.00348	0.00505	0.00000	0.00000	0.00290

(BTS5_60C) top

Crystal data top

Tetragonal, P4mm	c = 4.0155 (5) Å
Hall symbol: P 4 -2	V = 64.29 (1) Å³
a = 4.0012 (5) Å	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 7.125°, 2θ_max = 153.253°, 2θ_step = 0.050°

Refinement top

R_p = 5.259	2924 data points
R_wp = 6.842	30 parameters
R_exp = 7.350	0 restraints
R_Bragg = 5.937

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	−0.006 (11)
Ti	0.50000	0.50000	0.52 (15)	−0.005 (18)	0.96466
Sn	0.50000	0.50000	0.52 (15)	−0.005 (18)	0.03534
O1	0.50000	0.50000	−0.01 (3)	−0.005 (10)
O2	0.50000	0.00000	0.50 (6)	−0.002 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	−0.0050 (12)	−0.0050 (12)	−0.01 (3)	0.00000	0.00000	0.00000
Ti	−0.002 (2)	−0.002 (2)	−0.01 (5)	0.00000	0.00000	0.00000
Sn	−0.002 (2)	−0.002 (2)	−0.01 (5)	0.00000	0.00000	0.00000
O1	−0.004 (2)	−0.004 (2)	−0.01 (3)	0.00000	0.00000	0.00000
O2	−0.002 (3)	−0.0016 (16)	−0.003 (7)	0.00000	0.00000	0.00000

(BTS5_110C) top

Crystal data top

Cubic, Pm3m	V = 64.25 (1) Å³
Hall symbol: -P 4 2 3	Constant Wavelength Neutron Diffraction radiation
a = 4.0052 (4) Å

Data collection top

Radiation source: nuclear reactor

2θ_min = 7.277°, 2θ_max = 153.456°, 2θ_step = 0.050°

Refinement top

R_p = 5.351	2925 data points
R_wp = 6.926	20 parameters
R_exp = 6.870	0 restraints
R_Bragg = 5.442

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	−0.0037 (6)
Ti	0.50000	0.50000	0.50000	−0.0017 (8)	0.94772
Sn	0.50000	0.50000	0.50000	−0.0017 (8)	0.05228
O	0.00000	0.50000	0.50000	−0.0015 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	−0.0037 (6)	−0.0037 (6)	−0.0037 (6)	0.00000	0.00000	0.00000
Ti	−0.0017 (8)	−0.0017 (8)	−0.0017 (8)	0.00000	0.00000	0.00000
Sn	−0.0017 (8)	−0.0017 (8)	−0.0017 (8)	0.00000	0.00000	0.00000
O	0.0004 (10)	−0.0024 (6)	−0.0024 (6)	0.00000	0.00000	0.00000

(BT) top

Crystal data top

Tetragonal, P4mm	c = 4.030 (3) Å
Hall symbol: P 4 -2	V = 64.27 (7) Å³
a = 3.993 (3) Å	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.724°, 2θ_max = 163.873°, 2θ_step = 0.050°

Refinement top

R_p = 5.450	3144 data points
R_wp = 9.064	16 parameters
R_exp = 3.310	0 restraints
R_Bragg = 12.046

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

	x	y	z	U_iso*/U_eq
Ba	0.00000	0.00000	0.00000	0.00268*
Ti	0.50000	0.50000	0.49807	0.00413*
O1	0.50000	0.50000	0.00935	0.01189*
O2	0.50000	0.00000	0.49832	0.00709*

(BTS2.5Tetragonal) top

Crystal data top

Tetragonal, P4mm	c = 4.02526 (6) Å
Hall symbol: P 4 -2	V = 64.27 (1) Å³
a = 3.99568 (6) Å	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.677°, 2θ_max = 163.827°, 2θ_step = 0.050°

Refinement top

R_p = 6.055	3144 data points
R_wp = 7.700	23 parameters
R_exp = 5.102	0 restraints
R_Bragg = 5.925

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00268*
Ti	0.50000	0.50000	0.47347	0.00406*	0.94978
Sn	0.50000	0.50000	0.47347	0.00406*	0.05022
O1	0.50000	0.50000	0.01109	0.00576*
O2	0.50000	0.00000	0.50210	0.00826*

Barium titanate stannate (BTS2.5Orthorombic) top

Crystal data top

BaTi0.975Sn0.025O₃	b = 5.6613 (7) Å
Orthorhombic, Amm2	c = 5.69249 (17) Å
Hall symbol: A 2 -2	V = 128.83 (2) Å³
a = 3.9977 (5) Å	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.677°, 2θ_max = 163.827°, 2θ_step = 0.050°

Refinement top

R_p = 6.055	R_Bragg = 13.198
R_wp = 7.700	23 parameters
R_exp = 5.102	0 restraints

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00611*
Ti	0.50000	0.00000	0.49085	0.01806*	0.97500
Sn	0.50000	0.00000	0.49085	0.01806*	0.02500
O1	0.00000	0.00000	0.45587	0.02353*
O2	0.50000	0.25000	0.25000	0.01412*

Barium titanate stannate (BTS5Tetragonal) top

Crystal data top

BaTi0.95Sn0.05O₃	c = 4.02519 Å
Tetragonal, P4mm	V = 64.75 Å³
Hall symbol: P 4 -2	Constant Wavelength Neutron Diffraction radiation
a = 4.01070 Å

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.502°, 2θ_max = 163.651°, 2θ_step = 0.050°

Refinement top

R_p = 5.092	3144 data points
R_wp = 6.760	22 parameters
R_exp = 4.377	0 restraints
R_Bragg = 6.100

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00268*
Ti	0.50000	0.50000	0.49807	0.00413*	0.93677
Sn	0.50000	0.50000	0.49807	0.00413*	0.06323
O1	0.50000	0.50000	0.00935	0.01189*
O2	0.50000	0.00000	0.49832	0.00709*

Barium titanate stannate (BTS5Orthorhombic) top

Crystal data top

BaTi0.95Sn0.05O₃	b = 5.6810 (3) Å
Orthorhombic, Amm2	c = 5.6919 (3) Å
Hall symbol: A 2 -2	V = 129.51 (1) Å³
a = 4.00517 (15) Å	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.502°, 2θ_max = 163.651°, 2θ_step = 0.050°

Refinement top

R_p = 5.092	R_Bragg = 5.419
R_wp = 6.760	22 parameters
R_exp = 4.377	0 restraints

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.001144 (14)*
Ti	0.50000	0.00000	0.535 (6)	0.002 (4)*	0.93677
Sn	0.50000	0.00000	0.535 (6)	0.002 (4)*	0.06323
O1	0.00000	0.00000	0.506 (6)	0.019 (6)*
O2	0.50000	0.254 (3)	0.249 (3)	0.010 (3)*

Barium titanate stannate (BTS7Tetragonal) top

Crystal data top

BaTi0.93Sn0.07O₃	c = 4.01953 (2) Å
Tetragonal, P4MM	V = 64.54 Å³
Hall symbol: P 4 -2	Cu Kα radiation
a = 4.00714 (2) Å	T = 295 K

Data collection top

Radiation source: X-ray tube

2θ_min = 20.119°, 2θ_max = 120.019°, 2θ_step = 0.020°

Refinement top

R_p = 9.164	5245 data points
R_wp = 12.189	15 parameters
R_exp = 10.137	0 restraints
R_Bragg = 5.549

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00847*
Ti	0.50000	0.50000	0.4854 (9)	0.00784*	0.9335 (17)
Sn	0.50000	0.50000	0.4854 (9)	0.00784*	0.0665 (17)
O1	0.50000	0.50000	0.011 (9)	0.00802*
O2	0.50000	0.00000	0.536 (2)	0.00802*

Barium titanate stannate (BTS7Orthorhombic) top

Crystal data top

BaTi0.93Sn0.07O₃	b = 5.6738 (10) Å
Orthorhombic, Amm2	c = 5.6815 (8) Å
Hall symbol: A 2 -2	V = 128.99 (4) Å³
a = 4.0013 (7) Å	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.669°, 2θ_max = 163.818°, 2θ_step = 0.050°

Refinement top

R_p = 3.806	R_Bragg = 16.188
R_wp = 4.999	21 parameters
R_exp = 3.277	0 restraints

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00089*
Ti	0.50000	0.00000	0.49921	0.01716*	0.92212
Sn	0.50000	0.00000	0.49921	0.01716*	0.07788
O1	0.00000	0.00000	0.47668	0.00760*
O2	0.50000	0.25001	0.21505	0.01051*

Barium titanate stannate (BTS10Cubic) top

Crystal data top

BaTi0.90Sn0.10O₃	a = 4.0166 (5) Å
Cubic, Pm3m	V = 64.80 (1) Å³
Hall symbol: -P 4 2 3	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.784°, 2θ_max = 163.933°, 2θ_step = 0.050°

Refinement top

R_p = 3.618	3144 data points
R_wp = 4.546	24 parameters
R_exp = 3.772	0 restraints
R_Bragg = 8.294

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00165*
Ti	0.50000	0.50000	0.50000	0.01503*	0.90708
Sn	0.50000	0.50000	0.50000	0.01503*	0.09292
O	0.00000	0.50000	0.50000	0.01117

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O	−0.00129	0.01740	0.01740	0.00000	0.00000	0.00000

Barium titanate stannate (BTS10Rhombohedral) top

Crystal data top

BaTi0.90Sn0.10O₃	c = 6.9563 (9) Å
Trigonal, R3m	V = 194.24 (4) Å³
Hall symbol: R 3 -2"	Constant Wavelength Neutron Diffraction radiation
a = 5.6782 (7) Å

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.784°, 2θ_max = 163.933°, 2θ_step = 0.050°

Refinement top

R_p = 3.618	R_Bragg = 3.222
R_wp = 4.546	24 parameters
R_exp = 3.772	0 restraints

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.01009*
Ti	0.00000	0.00000	0.49410	0.02343*	0.90357
Sn	0.00000	0.00000	0.49410	0.02343*	0.09643
O	0.50098	0.49902	0.00180	0.01732

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O	0.03596	0.03596	−0.01995	0.02250	−0.00146	0.00146

Barium titanate stannate (BTS12Cubic) top

Crystal data top

BaTi0.88Sn0.12O₃	a = 4.0182 (4) Å
Cubic, Pm3m	V = 64.88 (1) Å³
Hall symbol: -P 4 2 3	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.779°, 2θ_max = 163.928°, 2θ_step = 0.050°

Refinement top

R_p = 4.944	3144 data points
R_wp = 6.421	29 parameters
R_exp = 5.190	0 restraints
R_Bragg = 6.953

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00654*
Ti	0.50000	0.50000	0.50000	0.01316*	0.87463
Sn	0.50000	0.50000	0.50000	0.01316*	0.12537
O	0.00000	0.50000	0.50000	0.01184

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O	0.01578	0.00988	0.00988	0.00000	0.00000	0.00000

Barium titanate stannate (BTS12Rhombohedral) top

Crystal data top

BaTi0.88Sn0.12O₃	c = 6.9592 (8) Å
Trigonal, R3m	V = 194.50 (4) Å³
Hall symbol: R 3 -2"	Constant Wavelength Neutron Diffraction radiation
a = 5.6809 (6) Å

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.779°, 2θ_max = 163.928°, 2θ_step = 0.050°

Refinement top

R_p = 4.944	R_Bragg = 2.089
R_wp = 6.421	29 parameters
R_exp = 5.190	0 restraints

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.00458*
Ti	0.50466	0.50466	0.50466	0.00798*	0.14577
Sn	0.50466	0.50466	0.50466	0.00798*	0.02089
O	0.51076	0.51076	−0.01733	0.00963*	0.50000

Barium titanate stannate (BTS15) top

Crystal data top

BaTi0.85Sn0.15O₃	a = 4.0201 (5) Å
Cubic, Pm3m	V = 64.97 (1) Å³
Hall symbol: -P 4 2 3	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.761°, 2θ_max = 163.910°, 2θ_step = 0.050°

Refinement top

R_p = 5.444	3144 data points
R_wp = 6.958	21 parameters
R_exp = 5.145	0 restraints
R_Bragg = 4.443

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.0098 (9)*
Ti	0.50000	0.50000	0.50000	0.0134 (16)*	0.83661
Sn	0.50000	0.50000	0.50000	0.0134 (16)*	0.16339
O	0.00000	0.50000	0.50000	0.0106 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O	0.0122 (16)	0.0098 (9)	0.0098 (9)	0.00000	0.00000	0.00000

Barium titanate stannate (BTS20) top

Crystal data top

BaTi0.80Sn0.20O₃	a = 4.0241 (5) Å
Cubic, Pm3m	V = 65.17 (1) Å³
Hall symbol: -P 4 2 3	Constant Wavelength Neutron Diffraction radiation

Data collection top

Radiation source: nuclear reactor

2θ_min = 6.828°, 2θ_max = 158.002°, 2θ_step = 0.050°

Refinement top

R_p = 5.846	3025 data points
R_wp = 7.353	21 parameters
R_exp = 5.324	0 restraints
R_Bragg = 8.003

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba	0.00000	0.00000	0.00000	0.0095 (14)*
Ti	0.50000	0.50000	0.50000	0.045 (3)*	0.83661
Sn	0.50000	0.50000	0.50000	0.045 (3)*	0.16339
O	0.00000	0.50000	0.50000	0.0136 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O	0.016 (2)	0.0121 (12)	0.0121 (12)	0.00000	0.00000	0.00000

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Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text