Mode-crystallography analysis and magnetic structures of SrLnFeRuO6 (Ln = La, Pr, Nd) disordered perovskites

Iturbe-Zabalo, E.; Fabelo, O.; Gateshki, M.; Igartua, J.M.

doi:10.1107/S0108768112044217

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Mode-crystallography analysis and magnetic structures of SrLnFeRuO₆ (Ln = La, Pr, Nd) disordered perovskites

E. Iturbe-Zabalo, O. Fabelo, M. Gateshki and J. M. Igartua

The crystal and magnetic structures of SrLnFeRuO₆ (Ln = La, Pr, Nd) double perovskites have been investigated. All compounds crystallize with an orthorhombic Pbnm structure at room temperature. These materials show complete chemical disorder of Fe and Ru cations for all compounds. The distortion of the structure, relative to the ideal cubic perovskite, has been decomposed into distortion modes. It has been found that the primary modes of the distortion are octahedral tilting modes: R⁺₄ and M⁺₃. The crystal structure of SrPrFeRuO₆ has been studied from room temperature up to 1200 K by neutron powder diffraction. There is a structural phase transition from orthorhombic (space group Pbnm) to trigonal (space group $R\bar{3}c$ ) at T = 1075 K. According to group theory no second-order transition is possible between these symmetries. Magnetic ordering for all the compounds is described by the magnetic propagation vector (0,0,0). SrPrFeRuO₆ shows ferrimagnetic order below ca 475 K, while SrLaFeRuO₆ (below ca 450 K) and SrNdFeRuO₆ (below ca 430 K) exhibit canted-antiferromagnetic order. The magnetic moments at low temperatures are m(Fe/Ru) = 1.88 (3)μ_B for SrLaFeRuO₆ (2 K), m(Pr) = 0.46 (4)μ_B and m(Fe/Ru) = 2.24μ_B for SrPrFeRuO₆ (2 K), and m(Fe/Ru) = 1.92μ_B for SrNdFeRuO₆ (10 K).

Keywords: mode-crystallography analysis; magnetic structures; disorder; perovskites.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768112044217/dk5008sup1.cif Contains datablocks global, SrLaFeRuO6_2K, SrLaFeRuO6_50K, SrLaFeRuO6_150K, SrLaFeRuO6_200K, SrLaFeRuO6_250K, SrLaFeRuO6_300K, SrNdFeRuO6_300K, SrPrFeRuO6_300K
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrLaFeRuO6_2Ksup2.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrLaFeRuO6_50Ksup3.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrLaFeRuO6_150Ksup4.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrLaFeRuO6_200Ksup5.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrLaFeRuO6_250Ksup6.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrLaFeRuO6_300Ksup7.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrNdFeRuO6_300Ksup8.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768112044217/dk5008SrPrFeRuO6_300Ksup9.rtv Contains datablock profile1

Computing details top

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

Figures top

(SrLaFeRuO6_2K) top

Crystal data top

FeLaO6RuSr	V = 242.58 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
Hall symbol: -P 2c 2ab	T = 2 K
a = 5.5703 (3) Å	gray
b = 5.5490 (3) Å	?, ? × ? × ? mm
c = 7.8480 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.442	1280 data points
R_wp = 2.132	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

Crystal data top

FeLaO6RuSr	V = 242.58 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
a = 5.5703 (3) Å	T = 2 K
b = 5.5490 (3) Å	?, ? × ? × ? mm
c = 7.8480 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.442	1280 data points
R_wp = 2.132	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0695 (3)	0.50698	0.25000	0.0058 (4)*
O1_2	0.7235 (3)	0.2760 (3)	0.53059 (14)	0.0058 (4)*
Sr1	−0.00012	−0.0204 (6)	0.25000	0.0039 (6)*	0.50000
La1	−0.00012	−0.0204 (6)	0.25000	0.0039 (6)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.0027 (5)*	0.50000
Ru1	0.00000	0.50000	0.00000	0.0027 (5)*	0.50000

(SrLaFeRuO6_50K) top

Crystal data top

FeLaO6RuSr	V = 242.59 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
Hall symbol: -P 2c 2ab	T = 50 K
a = 5.5706 (3) Å	gray
b = 5.5495 (3) Å	?, ? × ? × ? mm
c = 7.8471 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.444	1280 data points
R_wp = 2.165	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

Crystal data top

FeLaO6RuSr	V = 242.59 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
a = 5.5706 (3) Å	T = 50 K
b = 5.5495 (3) Å	?, ? × ? × ? mm
c = 7.8471 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.444	1280 data points
R_wp = 2.165	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0697 (3)	0.50698	0.25000	0.0053 (4)*
O1_2	0.7236 (3)	0.2760 (3)	0.53066 (14)	0.0053 (4)*
Sr1	−0.00012	−0.0215 (5)	0.25000	0.0032 (6)*	0.50000
La1	−0.00012	−0.0215 (5)	0.25000	0.0032 (6)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.0024 (5)*	0.50000
Ru1	0.00000	0.50000	0.00000	0.0024 (5)*	0.50000

(SrLaFeRuO6_150K) top

Crystal data top

FeLaO6RuSr	V = 242.85 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
Hall symbol: -P 2c 2ab	T = 150 K
a = 5.5730 (2) Å	gray
b = 5.5503 (2) Å	?, ? × ? × ? mm
c = 7.8511 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.453	1280 data points
R_wp = 2.087	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

Crystal data top

FeLaO6RuSr	V = 242.85 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
a = 5.5730 (2) Å	T = 150 K
b = 5.5503 (2) Å	?, ? × ? × ? mm
c = 7.8511 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.453	1280 data points
R_wp = 2.087	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0680 (3)	0.50698	0.25000	0.0072 (4)*
O1_2	0.7243 (3)	0.2752 (3)	0.52986 (13)	0.0072 (4)*
Sr1	−0.00012	−0.0192 (6)	0.25000	0.0062 (6)*	0.50000
La1	−0.00012	−0.0192 (6)	0.25000	0.0062 (6)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.0036 (5)*	0.50000
Ru1	0.00000	0.50000	0.00000	0.0036 (5)*	0.50000

(SrLaFeRuO6_200K) top

Crystal data top

FeLaO6RuSr	V = 243.07 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
Hall symbol: -P 2c 2ab	T = 200 K
a = 5.5748 (2) Å	gray
b = 5.5516 (2) Å	?, ? × ? × ? mm
c = 7.8538 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.426	1280 data points
R_wp = 2.084	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

Crystal data top

FeLaO6RuSr	V = 243.07 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
a = 5.5748 (2) Å	T = 200 K
b = 5.5516 (2) Å	?, ? × ? × ? mm
c = 7.8538 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.426	1280 data points
R_wp = 2.084	9 parameters
R_exp = 0.835	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0669 (3)	0.50698	0.25000	0.0085 (4)*
O1_2	0.7244 (3)	0.2751 (3)	0.52930 (14)	0.0085 (4)*
Sr1	−0.00012	−0.0191 (6)	0.25000	0.0073 (6)*	0.50000
La1	−0.00012	−0.0191 (6)	0.25000	0.0073 (6)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.0035 (5)*	0.50000
Ru1	0.00000	0.50000	0.00000	0.0035 (5)*	0.50000

(SrLaFeRuO6_250K) top

Crystal data top

FeLaO6RuSr	V = 243.33 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
Hall symbol: -P 2c 2ab	T = 250 K
a = 5.5774 (2) Å	gray
b = 5.5533 (2) Å	?, ? × ? × ? mm
c = 7.8563 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.455	1280 data points
R_wp = 2.112	9 parameters
R_exp = 0.834	0 restraints
χ² = NOT FOUND

Crystal data top

FeLaO6RuSr	V = 243.33 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 2.522769 Å
a = 5.5774 (2) Å	T = 250 K
b = 5.5533 (2) Å	?, ? × ? × ? mm
c = 7.8563 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.767°, 2θ_max = 128.667°, 2θ_step = 0.100°

Refinement top

R_p = 1.455	1280 data points
R_wp = 2.112	9 parameters
R_exp = 0.834	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0660 (3)	0.50698	0.25000	0.0102 (4)*
O1_2	0.7251 (3)	0.2744 (3)	0.52883 (14)	0.0102 (4)*
Sr1	−0.00012	−0.0186 (6)	0.25000	0.0087 (6)*	0.50000
La1	−0.00012	−0.0186 (6)	0.25000	0.0087 (6)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.0041 (5)*	0.50000
Ru1	0.00000	0.50000	0.00000	0.0041 (5)*	0.50000

(SrLaFeRuO6_300K) top

Crystal data top

FeLaO6RuSr	V = 242.91 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 1.594000 Å
Hall symbol: -P 2c 2ab	T = 300 K
a = 5.57524 (17) Å	gray
b = 5.5463 (2) Å	?, ? × ? × ? mm
c = 7.8557 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.254°, 2θ_max = 160.166°, 2θ_step = 0.050°

Refinement top

R_p = 3.756	3200 data points
R_wp = 4.784	13 parameters
R_exp = 6.101	0 restraints
χ² = NOT FOUND

Crystal data top

FeLaO6RuSr	V = 242.91 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 1.594000 Å
a = 5.57524 (17) Å	T = 300 K
b = 5.5463 (2) Å	?, ? × ? × ? mm
c = 7.8557 (3) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.254°, 2θ_max = 160.166°, 2θ_step = 0.050°

Refinement top

R_p = 3.756	3200 data points
R_wp = 4.784	13 parameters
R_exp = 6.101	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0661 (7)	0.5070 (11)	0.25000	0.0113 (3)*
O1_2	0.7277 (5)	0.2719 (5)	0.5289 (3)	0.0113 (3)*
Sr1	0.0000 (9)	−0.0166 (6)	0.25000	0.0084 (4)*	0.50000
La1	0.0000 (9)	−0.0166 (6)	0.25000	0.0084 (4)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.00633*	0.50000
Ru1	0.00000	0.50000	0.00000	0.00633*	0.50000

(SrNdFeRuO6_300K) top

Crystal data top

FeNdO6RuSr	V = 240.13 (1) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 1.548195 Å
Hall symbol: -P 2c 2ab	T = 300 K
a = 5.53565 (19) Å	gray
b = 5.54323 (16) Å	?, ? × ? × ? mm
c = 7.8257 (2) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.978°, 2θ_max = 153.928°, 2θ_step = 0.050°

Refinement top

R_p = 4.702	3060 data points
R_wp = 6.313	17 parameters
R_exp = 2.295	0 restraints
χ² = NOT FOUND

Crystal data top

FeNdO6RuSr	V = 240.13 (1) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 1.548195 Å
a = 5.53565 (19) Å	T = 300 K
b = 5.54323 (16) Å	?, ? × ? × ? mm
c = 7.8257 (2) Å

Data collection top

Data collection mode: transmission

2θ_min = 0.978°, 2θ_max = 153.928°, 2θ_step = 0.050°

Refinement top

R_p = 4.702	3060 data points
R_wp = 6.313	17 parameters
R_exp = 2.295	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0837 (5)	0.5089 (6)	0.25000	0.0085 (2)*
O1_2	0.7229 (4)	0.2790 (4)	0.5298 (3)	0.0085 (2)*
Sr1	0.0023 (7)	−0.0294 (3)	0.25000	0.0031 (3)*	0.50000
Nd1	0.0023 (7)	−0.0294 (3)	0.25000	0.0031 (3)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.00633*	0.50000
Ru1	0.00000	0.50000	0.00000	0.00633*	0.50000

(SrPrFeRuO6_300K) top

Crystal data top

FeO6PrRuSr	V = 241.20 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 1.594000 Å
Hall symbol: -P 2c 2ab	T = 300 K
a = 5.5477 (2) Å	gray
b = 5.5463 (2) Å	?, ? × ? × ? mm
c = 7.8390 (2) Å

Data collection top

Data collection mode: transmission

2θ_min = −0.035°, 2θ_max = 159.915°, 2θ_step = 0.050°

Refinement top

R_p = 3.840	3200 data points
R_wp = 4.878	17 parameters
R_exp = 3.806	0 restraints
χ² = NOT FOUND

Crystal data top

FeO6PrRuSr	V = 241.20 (2) Å³
M_r = ?	Z = ?
Orthorhombic, Pbnm	Neutron radiation, λ = 1.594000 Å
a = 5.5477 (2) Å	T = 300 K
b = 5.5463 (2) Å	?, ? × ? × ? mm
c = 7.8390 (2) Å

Data collection top

Data collection mode: transmission

2θ_min = −0.035°, 2θ_max = 159.915°, 2θ_step = 0.050°

Refinement top

R_p = 3.840	3200 data points
R_wp = 4.878	17 parameters
R_exp = 3.806	0 restraints
χ² = NOT FOUND

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.0790 (5)	0.5096 (7)	0.25000	0.0103 (2)*
O1_2	0.7223 (5)	0.2784 (5)	0.5291 (3)	0.0103 (2)*
Sr1	0.0007 (11)	−0.0245 (5)	0.25000	0.0071 (4)*	0.50000
Pr1	0.0007 (11)	−0.0245 (5)	0.25000	0.0071 (4)*	0.50000
Fe1	0.00000	0.50000	0.00000	0.00633*	0.50000
Ru1	0.00000	0.50000	0.00000	0.00633*	0.50000

Experimental details

	(SrLaFeRuO6_2K)	(SrLaFeRuO6_50K)	(SrLaFeRuO6_150K)	(SrLaFeRuO6_200K)
Crystal data
Chemical formula	FeLaO6RuSr	FeLaO6RuSr	FeLaO6RuSr	FeLaO6RuSr
M_r	?	?	?	?
Crystal system, space group	Orthorhombic, Pbnm	Orthorhombic, Pbnm	Orthorhombic, Pbnm	Orthorhombic, Pbnm
Temperature (K)	2	50	150	200
a, b, c (Å)	5.5703 (3), 5.5490 (3), 7.8480 (3)	5.5706 (3), 5.5495 (3), 7.8471 (3)	5.5730 (2), 5.5503 (2), 7.8511 (3)	5.5748 (2), 5.5516 (2), 7.8538 (3)
V (Å³)	242.58 (2)	242.59 (2)	242.85 (2)	243.07 (2)
Z	?	?	?	?
Radiation type	Neutron, λ = 2.522769 Å	Neutron, λ = 2.522769 Å	Neutron, λ = 2.522769 Å	Neutron, λ = 2.522769 Å
µ (mm⁻¹)	?	?	?	?
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	Transmission	Transmission	Transmission	Transmission
Scan method	?	?	?	?
2θ values (°)	2θ_min = 0.767 2θ_max = 128.667 2θ_step = 0.100	2θ_min = 0.767 2θ_max = 128.667 2θ_step = 0.100	2θ_min = 0.767 2θ_max = 128.667 2θ_step = 0.100	2θ_min = 0.767 2θ_max = 128.667 2θ_step = 0.100

Refinement
R factors and goodness of fit	R_p = 1.442, R_wp = 2.132, R_exp = 0.835, χ² = NOT FOUND	R_p = 1.444, R_wp = 2.165, R_exp = 0.835, χ² = NOT FOUND	R_p = 1.453, R_wp = 2.087, R_exp = 0.835, χ² = NOT FOUND	R_p = 1.426, R_wp = 2.084, R_exp = 0.835, χ² = NOT FOUND
No. of data points	1280	1280	1280	1280
No. of parameters	9	9	9	9

	(SrLaFeRuO6_250K)	(SrLaFeRuO6_300K)	(SrNdFeRuO6_300K)	(SrPrFeRuO6_300K)
Crystal data
Chemical formula	FeLaO6RuSr	FeLaO6RuSr	FeNdO6RuSr	FeO6PrRuSr
M_r	?	?	?	?
Crystal system, space group	Orthorhombic, Pbnm	Orthorhombic, Pbnm	Orthorhombic, Pbnm	Orthorhombic, Pbnm
Temperature (K)	250	300	300	300
a, b, c (Å)	5.5774 (2), 5.5533 (2), 7.8563 (3)	5.57524 (17), 5.5463 (2), 7.8557 (3)	5.53565 (19), 5.54323 (16), 7.8257 (2)	5.5477 (2), 5.5463 (2), 7.8390 (2)
V (Å³)	243.33 (2)	242.91 (2)	240.13 (1)	241.20 (2)
Z	?	?	?	?
Radiation type	Neutron, λ = 2.522769 Å	Neutron, λ = 1.594000 Å	Neutron, λ = 1.548195 Å	Neutron, λ = 1.594000 Å
µ (mm⁻¹)	?	?	?	?
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	Transmission	Transmission	Transmission	Transmission
Scan method	?	?	?	?
2θ values (°)	2θ_min = 0.767 2θ_max = 128.667 2θ_step = 0.100	2θ_min = 0.254 2θ_max = 160.166 2θ_step = 0.050	2θ_min = 0.978 2θ_max = 153.928 2θ_step = 0.050	2θ_min = −0.035 2θ_max = 159.915 2θ_step = 0.050

Refinement
R factors and goodness of fit	R_p = 1.455, R_wp = 2.112, R_exp = 0.834, χ² = NOT FOUND	R_p = 3.756, R_wp = 4.784, R_exp = 6.101, χ² = NOT FOUND	R_p = 4.702, R_wp = 6.313, R_exp = 2.295, χ² = NOT FOUND	R_p = 3.840, R_wp = 4.878, R_exp = 3.806, χ² = NOT FOUND
No. of data points	1280	3200	3060	3200
No. of parameters	9	13	17	17

Computer programs: FULLPROF.

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