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The crystal structures of double perovskites SrLa
MRuO
6 (
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
P2
1/
n. A first-order structural phase transition
P2
1/
n →
R has been observed in SrLaZnRuO
6 and SrLaMgRuO
6, 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 SrLn
MRuO
6 (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
For all compounds, program(s) used to refine structure: FULLPROF.
Crystal data top
LaMgO6RuSr | β = 90.04 (7)° |
Mr = ? | V = 244.14 (12) Å3 |
Monoclinic, P21/n | Z = ? |
Hall symbol: -P 2yn | Neutron radiation, λ = 1.594000 Å |
a = 5.5832 (12) Å | T = 300 K |
b = 5.5554 (15) Å | gray |
c = 7.871 (3) Å | ?, ? × ? × ? mm |
Data collection top
Radiation source: nuclear reactor, D2B | 2θmin = 0.219°, 2θmax = 160.169°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Rp = 3.774 | 3200 data points |
Rwp = 4.850 | 19 parameters |
Rexp = 13.012 | 0 restraints |
RBragg = 9.801 | |
χ2 = NOT FOUND | |
Crystal data top
LaMgO6RuSr | β = 90.04 (7)° |
Mr = ? | V = 244.14 (12) Å3 |
Monoclinic, P21/n | Z = ? |
a = 5.5832 (12) Å | Neutron radiation, λ = 1.594000 Å |
b = 5.5554 (15) Å | T = 300 K |
c = 7.871 (3) Å | ?, ? × ? × ? mm |
Data collection top
Data collection mode: transmission | 2θmin = 0.219°, 2θmax = 160.169°, 2θstep = 0.050° |
Refinement top
Rp = 3.774 | χ2 = NOT FOUND |
Rwp = 4.850 | 3200 data points |
Rexp = 13.012 | 19 parameters |
RBragg = 9.801 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Mg1 | 0.00000 | 0.00000 | 0.50000 | 0.0061 (15)* | |
Ru1 | 0.00000 | 0.00000 | 0.00000 | 0.0061 (15)* | |
Sr1 | −0.001 (5) | 0.487 (4) | 0.757 (7) | 0.013 (2)* | 0.50000 |
La1 | −0.001 (5) | 0.487 (4) | 0.757 (7) | 0.013 (2)* | 0.50000 |
O1 | −0.285 (7) | 0.216 (7) | −0.027 (5) | 0.0156 (13)* | |
O1_2 | −0.758 (7) | 0.252 (7) | 0.021 (5) | 0.0156 (13)* | |
O1_3 | 0.068 (5) | 0.003 (6) | 0.746 (7) | 0.0156 (13)* | |
Crystal data top
LaMgO6RuSr | V = 371.89 (4) Å3 |
Mr = ? | Z = ? |
Trigonal, R3 | Neutron radiation, λ = 1.594000 Å |
Hall symbol: -R 3 | T = 773 K |
a = 5.6055 (3) Å | ?, ? × ? × ? mm |
c = 13.6667 (13) Å | |
Data collection top
Radiation source: nuclear reactor, D2B | Data collection mode: transmission |
Ge 335 monochromator | 2θmin = 0.199°, 2θmax = 160.149°, 2θstep = 0.050° |
Refinement top
Rp = 2.820 | 3200 data points |
Rwp = 3.772 | 9 parameters |
Rexp = 6.396 | 0 restraints |
RBragg = 11.623 | |
χ2 = NOT FOUND | |
Crystal data top
LaMgO6RuSr | V = 371.89 (4) Å3 |
Mr = ? | Z = ? |
Trigonal, R3 | Neutron radiation, λ = 1.594000 Å |
a = 5.6055 (3) Å | T = 773 K |
c = 13.6667 (13) Å | ?, ? × ? × ? mm |
Data collection top
Data collection mode: transmission | 2θmin = 0.199°, 2θmax = 160.149°, 2θstep = 0.050° |
Refinement top
Rp = 2.820 | χ2 = NOT FOUND |
Rwp = 3.772 | 3200 data points |
Rexp = 6.396 | 9 parameters |
RBragg = 11.623 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Mg1 | 0.00000 | 0.00000 | 0.50000 | 0.0055 (6)* | |
Ru1 | 0.00000 | 0.00000 | 0.00000 | 0.0055 (6)* | |
Sr1 | 0.00000 | 0.00000 | 0.2511 (16) | 0.0288 (13)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.2511 (16) | 0.0288 (13)* | 0.50000 |
O1 | 0.655 (4) | 0.872 (2) | 0.0801 (14) | 0.0263 (8)* | 0.99998 |
Crystal data top
LaO6RuSrZn | β = 90.051 (6)° |
Mr = ? | V = 247.39 (1) Å3 |
Monoclinic, P21/n | Z = ? |
Hall symbol: -P 2yn | Neutron radiation, λ = 1.594000 Å |
a = 5.60355 (15) Å | T = 300 K |
b = 5.58739 (15) Å | ?, ? × ? × ? mm |
c = 7.9016 (2) Å | |
Data collection top
Radiation source: nuclear reactor, D2B | 2θmin = 0.151°, 2θmax = 160.101°, 2θstep = 0.050° |
Refinement top
Rp = 3.321 | 3200 data points |
Rwp = 4.545 | 31 parameters |
Rexp = 5.452 | 0 restraints |
RBragg = 3.482 | |
χ2 = NOT FOUND | |
Crystal data top
LaO6RuSrZn | β = 90.051 (6)° |
Mr = ? | V = 247.39 (1) Å3 |
Monoclinic, P21/n | Z = ? |
a = 5.60355 (15) Å | Neutron radiation, λ = 1.594000 Å |
b = 5.58739 (15) Å | T = 300 K |
c = 7.9016 (2) Å | ?, ? × ? × ? mm |
Data collection top
2θmin = 0.151°, 2θmax = 160.101°, 2θstep = 0.050° | |
Refinement top
Rp = 3.321 | χ2 = NOT FOUND |
Rwp = 4.545 | 3200 data points |
Rexp = 5.452 | 31 parameters |
RBragg = 3.482 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Zn1 | 0.00000 | 0.00000 | 0.50000 | 0.0037 (3)* | |
Ru1 | 0.00000 | 0.00000 | 0.00000 | 0.0037 (3)* | |
Sr1 | −0.0034 (6) | 0.4746 (3) | 0.7518 (14) | 0.0087 (3)* | 0.50000 |
La1 | −0.0034 (6) | 0.4746 (3) | 0.7518 (14) | 0.0087 (3)* | 0.50000 |
O1 | −0.2676 (11) | 0.2203 (11) | −0.0294 (7) | 0.0098 (3)* | |
O1_2 | −0.7923 (11) | 0.2801 (11) | 0.0371 (7) | 0.0098 (3)* | |
O1_3 | 0.0666 (5) | 0.0063 (5) | 0.7531 (12) | 0.0098 (3)* | |
Crystal data top
LaO6RuSrZn | V = 381.67 (2) Å3 |
Mr = ? | Z = ? |
Trigonal, R3 | Neutron radiation, λ = 1.594000 Å |
Hall symbol: -R 3 | T = 1173 K |
a = 5.65403 (11) Å | ?, ? × ? × ? mm |
c = 13.7860 (4) Å | |
Data collection top
Radiation source: nuclear reactor, D2B | 2θmin = 0.190°, 2θmax = 160.140°, 2θstep = 0.050° |
Refinement top
Rp = 3.719 | 3200 data points |
Rwp = 5.347 | 10 parameters |
Rexp = 5.785 | 0 restraints |
RBragg = 9.602 | |
χ2 = NOT FOUND | |
Crystal data top
LaO6RuSrZn | V = 381.67 (2) Å3 |
Mr = ? | Z = ? |
Trigonal, R3 | Neutron radiation, λ = 1.594000 Å |
a = 5.65403 (11) Å | T = 1173 K |
c = 13.7860 (4) Å | ?, ? × ? × ? mm |
Data collection top
2θmin = 0.190°, 2θmax = 160.140°, 2θstep = 0.050° | |
Refinement top
Rp = 3.719 | χ2 = NOT FOUND |
Rwp = 5.347 | 3200 data points |
Rexp = 5.785 | 10 parameters |
RBragg = 9.602 | 0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Zn1 | 0.00000 | 0.00000 | 0.50000 | 0.0167 (4)* | |
Ru1 | 0.00000 | 0.00000 | 0.00000 | 0.0167 (4)* | |
Sr1 | 0.00000 | 0.00000 | 0.2523 (9) | 0.0341 (5)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.2523 (9) | 0.0341 (5)* | 0.50000 |
O1 | 0.6606 (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 formula | LaMgO6RuSr | LaMgO6RuSr | LaO6RuSrZn | LaO6RuSrZn |
Mr | ? | ? | ? | ? |
Crystal system, space group | Monoclinic, P21/n | Trigonal, R3 | Monoclinic, P21/n | Trigonal, R3 |
Temperature (K) | 300 | 773 | 300 | 1173 |
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), 90 | 90, 90, 120 | 90, 90.051 (6), 90 | 90, 90, 120 |
V (Å3) | 244.14 (12) | 371.89 (4) | 247.39 (1) | 381.67 (2) |
Z | ? | ? | ? | ? |
Radiation type | Neutron, λ = 1.594000 Å | Neutron, λ = 1.594000 Å | Neutron, λ = 1.594000 Å | Neutron, λ = 1.594000 Å |
µ (mm−1) | ? | ? | – | – |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
|
Data collection |
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | Transmission | Transmission | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = 0.219 2θmax = 160.169 2θstep = 0.050 | 2θmin = 0.199 2θmax = 160.149 2θstep = 0.050 | 2θmin = 0.151 2θmax = 160.101 2θstep = 0.050 | 2θmin = 0.190 2θmax = 160.140 2θstep = 0.050 |
|
Refinement |
R factors and goodness of fit | Rp = 3.774, Rwp = 4.850, Rexp = 13.012, RBragg = 9.801, χ2 = NOT FOUND | Rp = 2.820, Rwp = 3.772, Rexp = 6.396, RBragg = 11.623, χ2 = NOT FOUND | Rp = 3.321, Rwp = 4.545, Rexp = 5.452, RBragg = 3.482, χ2 = NOT FOUND | Rp = 3.719, Rwp = 5.347, Rexp = 5.785, RBragg = 9.602, χ2 = NOT FOUND |
No. of data points | 3200 | 3200 | 3200 | 3200 |
No. of parameters | 19 | 9 | 31 | 10 |
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