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The crystal structures of double perovskites SrLaMRuO6 (M = Zn and Mg) have been studied using X-ray and neutron diffraction data. Both compounds have monoclinic structure at room temperature with space group P21/n. A first-order structural phase transition P21/nR{\overline 3} has been observed in SrLaZnRuO6 and SrLaMgRuO6, at about 800 and 500 K, respectively, with the two phases coexisting in a temperature interval of 150 K. The temperature- and tolerance-factor-dependent phase diagram of the SrLnMRuO6 (Ln = La, Nd and Pr; M = Zn, Co, Cu, Mg and Ni) family shows two different phase transition sequences depending on the A-site cation. The structures of the title compounds at room and high temperatures have been analyzed using the symmetry-mode decomposition approach.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813013253/he5606sup1.cif
Contains datablocks global, SrLaMgRuO6_300K, SrLaMgRuO6_773K, SrLaZnRuO6_300K, SrLaZnRuO6_1173K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813013253/he5606SrLaMgRuO6_300Ksup2.rtv
Contains datablock profile1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813013253/he5606SrLaMgRuO6_773Ksup3.rtv
Contains datablock profile1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813013253/he5606SrLaZnRuO6_1173Ksup4.rtv
Contains datablock profile1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813013253/he5606SrLaZnRuO6_300Ksup5.rtv
Contains datablock profile1

Computing details top

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

(SrLaMgRuO6_300K) top
Crystal data top
LaMgO6RuSrβ = 90.04 (7)°
Mr = ?V = 244.14 (12) Å3
Monoclinic, P21/nZ = ?
Hall symbol: -P 2ynNeutron radiation, λ = 1.594000 Å
a = 5.5832 (12) ÅT = 300 K
b = 5.5554 (15) Ågray
c = 7.871 (3) Å?, ? × ? × ? mm
Data collection top
Radiation source: nuclear reactor, D2B2θmin = 0.219°, 2θmax = 160.169°, 2θstep = 0.050°
Data collection mode: transmission
Refinement top
Rp = 3.7743200 data points
Rwp = 4.85019 parameters
Rexp = 13.0120 restraints
RBragg = 9.801
χ2 = NOT FOUND
Crystal data top
LaMgO6RuSrβ = 90.04 (7)°
Mr = ?V = 244.14 (12) Å3
Monoclinic, P21/nZ = ?
a = 5.5832 (12) ÅNeutron radiation, λ = 1.594000 Å
b = 5.5554 (15) ÅT = 300 K
c = 7.871 (3) Å?, ? × ? × ? mm
Data collection top
Data collection mode: transmission2θmin = 0.219°, 2θmax = 160.169°, 2θstep = 0.050°
Refinement top
Rp = 3.774χ2 = NOT FOUND
Rwp = 4.8503200 data points
Rexp = 13.01219 parameters
RBragg = 9.8010 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mg10.000000.000000.500000.0061 (15)*
Ru10.000000.000000.000000.0061 (15)*
Sr10.001 (5)0.487 (4)0.757 (7)0.013 (2)*0.50000
La10.001 (5)0.487 (4)0.757 (7)0.013 (2)*0.50000
O10.285 (7)0.216 (7)0.027 (5)0.0156 (13)*
O1_20.758 (7)0.252 (7)0.021 (5)0.0156 (13)*
O1_30.068 (5)0.003 (6)0.746 (7)0.0156 (13)*
(SrLaMgRuO6_773K) top
Crystal data top
LaMgO6RuSrV = 371.89 (4) Å3
Mr = ?Z = ?
Trigonal, R3Neutron radiation, λ = 1.594000 Å
Hall symbol: -R 3T = 773 K
a = 5.6055 (3) Å?, ? × ? × ? mm
c = 13.6667 (13) Å
Data collection top
Radiation source: nuclear reactor, D2BData collection mode: transmission
Ge 335 monochromator2θmin = 0.199°, 2θmax = 160.149°, 2θstep = 0.050°
Refinement top
Rp = 2.8203200 data points
Rwp = 3.7729 parameters
Rexp = 6.3960 restraints
RBragg = 11.623
χ2 = NOT FOUND
Crystal data top
LaMgO6RuSrV = 371.89 (4) Å3
Mr = ?Z = ?
Trigonal, R3Neutron radiation, λ = 1.594000 Å
a = 5.6055 (3) ÅT = 773 K
c = 13.6667 (13) Å?, ? × ? × ? mm
Data collection top
Data collection mode: transmission2θmin = 0.199°, 2θmax = 160.149°, 2θstep = 0.050°
Refinement top
Rp = 2.820χ2 = NOT FOUND
Rwp = 3.7723200 data points
Rexp = 6.3969 parameters
RBragg = 11.6230 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mg10.000000.000000.500000.0055 (6)*
Ru10.000000.000000.000000.0055 (6)*
Sr10.000000.000000.2511 (16)0.0288 (13)*0.50000
La10.000000.000000.2511 (16)0.0288 (13)*0.50000
O10.655 (4)0.872 (2)0.0801 (14)0.0263 (8)*0.99998
(SrLaZnRuO6_300K) top
Crystal data top
LaO6RuSrZnβ = 90.051 (6)°
Mr = ?V = 247.39 (1) Å3
Monoclinic, P21/nZ = ?
Hall symbol: -P 2ynNeutron radiation, λ = 1.594000 Å
a = 5.60355 (15) ÅT = 300 K
b = 5.58739 (15) Å?, ? × ? × ? mm
c = 7.9016 (2) Å
Data collection top
Radiation source: nuclear reactor, D2B2θmin = 0.151°, 2θmax = 160.101°, 2θstep = 0.050°
Refinement top
Rp = 3.3213200 data points
Rwp = 4.54531 parameters
Rexp = 5.4520 restraints
RBragg = 3.482
χ2 = NOT FOUND
Crystal data top
LaO6RuSrZnβ = 90.051 (6)°
Mr = ?V = 247.39 (1) Å3
Monoclinic, P21/nZ = ?
a = 5.60355 (15) ÅNeutron radiation, λ = 1.594000 Å
b = 5.58739 (15) ÅT = 300 K
c = 7.9016 (2) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.151°, 2θmax = 160.101°, 2θstep = 0.050°
Refinement top
Rp = 3.321χ2 = NOT FOUND
Rwp = 4.5453200 data points
Rexp = 5.45231 parameters
RBragg = 3.4820 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.000000.000000.500000.0037 (3)*
Ru10.000000.000000.000000.0037 (3)*
Sr10.0034 (6)0.4746 (3)0.7518 (14)0.0087 (3)*0.50000
La10.0034 (6)0.4746 (3)0.7518 (14)0.0087 (3)*0.50000
O10.2676 (11)0.2203 (11)0.0294 (7)0.0098 (3)*
O1_20.7923 (11)0.2801 (11)0.0371 (7)0.0098 (3)*
O1_30.0666 (5)0.0063 (5)0.7531 (12)0.0098 (3)*
(SrLaZnRuO6_1173K) top
Crystal data top
LaO6RuSrZnV = 381.67 (2) Å3
Mr = ?Z = ?
Trigonal, R3Neutron radiation, λ = 1.594000 Å
Hall symbol: -R 3T = 1173 K
a = 5.65403 (11) Å?, ? × ? × ? mm
c = 13.7860 (4) Å
Data collection top
Radiation source: nuclear reactor, D2B2θmin = 0.190°, 2θmax = 160.140°, 2θstep = 0.050°
Refinement top
Rp = 3.7193200 data points
Rwp = 5.34710 parameters
Rexp = 5.7850 restraints
RBragg = 9.602
χ2 = NOT FOUND
Crystal data top
LaO6RuSrZnV = 381.67 (2) Å3
Mr = ?Z = ?
Trigonal, R3Neutron radiation, λ = 1.594000 Å
a = 5.65403 (11) ÅT = 1173 K
c = 13.7860 (4) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.190°, 2θmax = 160.140°, 2θstep = 0.050°
Refinement top
Rp = 3.719χ2 = NOT FOUND
Rwp = 5.3473200 data points
Rexp = 5.78510 parameters
RBragg = 9.6020 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.000000.000000.500000.0167 (4)*
Ru10.000000.000000.000000.0167 (4)*
Sr10.000000.000000.2523 (9)0.0341 (5)*0.50000
La10.000000.000000.2523 (9)0.0341 (5)*0.50000
O10.6606 (16)0.8724 (9)0.0778 (6)0.0467 (4)*0.99998

Experimental details

(SrLaMgRuO6_300K)(SrLaMgRuO6_773K)(SrLaZnRuO6_300K)(SrLaZnRuO6_1173K)
Crystal data
Chemical formulaLaMgO6RuSrLaMgO6RuSrLaO6RuSrZnLaO6RuSrZn
Mr????
Crystal system, space groupMonoclinic, P21/nTrigonal, R3Monoclinic, P21/nTrigonal, R3
Temperature (K)3007733001173
a, b, c (Å)5.5832 (12), 5.5554 (15), 7.871 (3)5.6055 (3), 5.6055 (3), 13.6667 (13)5.60355 (15), 5.58739 (15), 7.9016 (2)5.65403 (11), 5.65403 (11), 13.7860 (4)
α, β, γ (°)90, 90.04 (7), 9090, 90, 12090, 90.051 (6), 9090, 90, 120
V3)244.14 (12)371.89 (4)247.39 (1)381.67 (2)
Z????
Radiation typeNeutron, λ = 1.594000 ÅNeutron, λ = 1.594000 ÅNeutron, λ = 1.594000 ÅNeutron, λ = 1.594000 Å
µ (mm1)??
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer????
Specimen mounting????
Data collection modeTransmissionTransmission??
Scan method????
2θ values (°)2θmin = 0.219 2θmax = 160.169 2θstep = 0.0502θmin = 0.199 2θmax = 160.149 2θstep = 0.0502θmin = 0.151 2θmax = 160.101 2θstep = 0.0502θmin = 0.190 2θmax = 160.140 2θstep = 0.050
Refinement
R factors and goodness of fitRp = 3.774, Rwp = 4.850, Rexp = 13.012, RBragg = 9.801, χ2 = NOT FOUNDRp = 2.820, Rwp = 3.772, Rexp = 6.396, RBragg = 11.623, χ2 = NOT FOUNDRp = 3.321, Rwp = 4.545, Rexp = 5.452, RBragg = 3.482, χ2 = NOT FOUNDRp = 3.719, Rwp = 5.347, Rexp = 5.785, RBragg = 9.602, χ2 = NOT FOUND
No. of data points3200320032003200
No. of parameters1993110

Computer programs: FULLPROF.

 

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