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The evolution of the room-temperature structure of the oxide series La
2−xSr
xCoTiO
6 (0.6 ≤
x ≤ 1.0) was studied as a function of the Sr content using different diffraction techniques and applying the symmetry-adapted modes formalism (
AMPLIMODES). The title compounds adopt perovskite-like structures of rhombohedral symmetry with an octahedral tilting scheme (
a−a−a−) with either space group
or
R32. The latter symmetry is observed in those cases (for
x ≃ 0.6) where additional rock-salt-like ordering of La and Sr is produced in the perovskite
A sites. Two composition-driven phase transitions are observed in the whole series La
2−xSr
xCoTiO
6 (0.0 ≤
x ≤ 1.0). Using the concept of internal pressure, the effect of doping with Sr on the structure can be properly discussed. Both phase transitions seem to be of first order since they can be associated with discontinuities either in the entropy or in the structure. The first transition (
P2
1/
n →
Pnma) occurs as the
B cations become totally disordered. Along the whole compositional range the modes responsible for the out-of-phase tilting of
BO
6 octahedra remain active, but those associated with the in-phase octahedral tilting vanish for
x ≥ 0.6, this being associated with the second transition (
Pnma →
). Finally, for
x = 1.0 the three pseudo-cubic cell parameters become very similar, pointing to a transition to a cubic structure which could be obtained by applying pressure or raising the temperature.
Supporting information
| Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576715022566/pd5071sup1.cif Contains datablocks GLOBAL, LSCT60_SXRD, LSCT70_SXRD, LSCT80_SXRD, LSCT90_XRD, LSCT100_SXRD, LSCT60_NPD, LSCT70_NPD, LSCT80_NPD, LSCT90_NPD, LSCT100_NPD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT100_NPDsup2.rtv Contains datablock NPD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT60_NPDsup3.rtv Contains datablock NPD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT70_NPDsup4.rtv Contains datablock NPD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT80_NPDsup5.rtv Contains datablock NPD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT90_NPDsup6.rtv Contains datablock NPD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT100_SXRDsup7.rtv Contains datablock SXRD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT60_SXRDsup8.rtv Contains datablock SXRD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT70_SXRDsup9.rtv Contains datablock SXRD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT80_SXRDsup10.rtv Contains datablock SXRD |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600576715022566/pd5071LSCT90_XRDsup11.rtv Contains datablock SXRD |
| Portable Document Format (PDF) file https://doi.org/10.1107/S1600576715022566/pd5071sup12.pdf Supplemantary crystallographic information |
CCDC references: 1438923; 1438924; 1438925; 1438926; 1438927; 1438928; 1438929; 1438930; 1438931; 1438932
Samples of compositions La2-xSrxCoTiO6 (0.6 =< x =< 1.0) were prepared by a modified Peccini method by solving stoichiometric amounts of high purity Co(CH3COO)2.4H2O (Aldrich, 99.99%), La2O3 (Aldrich, 99.9%)and SrCO3 (Aldrich 99.9%) in ca 20 ml of concentrated hot nitric acid (Panreac 66%) and ca 50 ml of distillate water was added. Under heating and vigorous stirring, citric acid was added in a molar ratio citric acid to metal ions of 3:1. Then, titanium was added as anatase (Aldrich, purity 99.9%) to obtain a homogeneous suspension, since TiO2 is not soluble. When the solution was concentrated to half of its initial volume, 3 ml of diethyleneglycol was added to promote polymerization. When a solid resin is formed it is allowed to cool down to room temperature and then milled in an agate mortar; the obtained powder was burn at 1073 K to remove organic matter. After milling and homogenization the resulted powder was heated at 1773 K for 48 h and cooled down (at a rate of 2 K/min) to room temperature to obtain well crystallized materials.
The powder diffraction pattern was indexed in a rhomboedral S·G. R-3c with a unit cell ((21/2)ac, 2*(3(1/2))ac where ac is the lattice parameter of the parent cubic perovskite.
Structure description
top
Symmetry-adapted Rietveld refinement is a powerfull tool to understand the physical mechanism which stabilize a certain structured derived from a high simmetry parent structure within displazative-type phase transitions.
For all compounds, program(s) used to refine structure: FULLPROF.
(LSCT60_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.7O3Sr0.3Ti0.5 | ? _exptl_crystal_density_diffrn 6.360(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 598.6 |
Mr = 224.94 | Synchrotron radiation, λ = 0.621000 Å |
Trigonal, R3c | µ = 7.37 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.50899 (6) Å | Particle morphology: plate-like SEM |
c = 13.36485 (15) Å | black |
V = 351.27 (1) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
Home-made heavy-duty Theta-2theta goniometer diffractometer | Scan method: step |
Radiation source: Synchrotron | Absorption correction: for a cylinder mounted on the φ axis Cromer and Liberman algorithm |
Si 111 monochromator | |
Specimen mounting: Borosilicate 0.3 mm capillary | 2θmin = 6.044°, 2θmax = 46.984°, 2θstep = 0.010° |
Data collection mode: transmission | |
Refinement top
Refinement on Inet | 4095 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.070 | 24 parameters |
Rwp = 0.093 | 0 restraints |
Rexp = 0.058 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.042 | (Δ/σ)max = 0.01 |
χ2 = 6.299 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.7O3Sr0.3Ti0.5 | Z = 6 |
Mr = 224.94 | Synchrotron radiation, λ = 0.621000 Å |
Trigonal, R3c | µ = 7.37 mm−1 |
a = 5.50899 (6) Å | T = 295 K |
c = 13.36485 (15) Å | cylinder, 15 × 20 mm |
V = 351.27 (1) Å3 | |
Data collection top
Home-made heavy-duty Theta-2theta goniometer diffractometer | Absorption correction: for a cylinder mounted on the φ axis Cromer and Liberman algorithm |
Specimen mounting: Borosilicate 0.3 mm capillary | |
Data collection mode: transmission | 2θmin = 6.044°, 2θmax = 46.984°, 2θstep = 0.010° |
Scan method: step | |
Refinement top
Rp = 0.070 | χ2 = 6.299 |
Rwp = 0.093 | 4095 data points |
Rexp = 0.058 | 24 parameters |
RBragg = 0.042 | 0 restraints |
Special details top
Experimental. Synchrotron source |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.00562* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.00562* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0080 (2)* | 0.69951 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0080 (2)* | 0.29947 |
O1 | 0.12242 (12) | 0.33333 | 0.08333 | 0.01017 (18)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7478 (1) | La1—O1ix | 2.9982 (3) |
La1—O1i | 2.7478 (3) | La1—O1x | 2.9982 (3) |
La1—O1ii | 2.7478 (4) | La1—O1xi | 2.5107 (3) |
La1—O1iii | 2.7478 (4) | Co1—O1 | 1.9567 (1) |
La1—O1iv | 2.7478 (1) | Co1—O1i | 1.9567 (4) |
La1—O1v | 2.7478 (3) | Co1—O1ii | 1.9567 (5) |
La1—O1vi | 2.5107 (7) | Co1—O1xii | 1.9567 (1) |
La1—O1vii | 2.9982 (7) | Co1—O1xiii | 1.9567 (4) |
La1—O1viii | 2.5108 (3) | Co1—O1xiv | 1.9567 (5) |
| | | |
O1—Co1—O1i | 90.807 (19) | O1i—Co1—O1xiv | 89.19 (2) |
O1—Co1—O1ii | 90.81 (3) | O1ii—Co1—O1xii | 89.19 (2) |
O1—Co1—O1xii | 180.000 (8) | O1ii—Co1—O1xiii | 89.19 (2) |
O1—Co1—O1xiii | 89.19 (2) | O1ii—Co1—O1xiv | 180.00 (5) |
O1—Co1—O1xiv | 89.19 (2) | O1xii—Co1—O1xiii | 90.807 (19) |
O1i—Co1—O1ii | 90.81 (4) | O1xii—Co1—O1xiv | 90.81 (3) |
O1i—Co1—O1xii | 89.19 (2) | O1xiii—Co1—O1xiv | 90.81 (4) |
O1i—Co1—O1xiii | 180.00 (4) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT70_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.65O3Sr0.35Ti0.5 | ? _exptl_crystal_density_diffrn 6.391(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 598.0 |
Mr = 222.37 | Cu Kα1 radiation, λ = 1.540560 Å |
Trigonal, R3c | T = 295 K |
Hall symbol: -R 3 2"c | Particle morphology: plate-like SEM |
a = 5.49515 (11) Å | black |
c = 13.3529 (3) Å | flat_sheet, 20 × 20 mm |
V = 349.19 (1) Å3 | Specimen preparation: Cooled at 2 K min−1 |
Z = 6 | |
Data collection top
Bruker D8 Advance diffractometer | Data collection mode: reflexion |
Radiation source: sealed X-ray tube | Scan method: step |
Ge (111) monochromator | 2θmin = 19.880°, 2θmax = 99.882°, 2θstep = 0.020° |
Specimen mounting: Aluminium Sample holder | |
Refinement top
Refinement on Inet | 3583 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.028 | 25 parameters |
Rwp = 0.037 | 0 restraints |
Rexp = 0.024 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.032 | (Δ/σ)max = 0.01 |
χ2 = 5.660 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.65O3Sr0.35Ti0.5 | V = 349.19 (1) Å3 |
Mr = 222.37 | Z = 6 |
Trigonal, R3c | Cu Kα1 radiation, λ = 1.540560 Å |
a = 5.49515 (11) Å | T = 295 K |
c = 13.3529 (3) Å | flat_sheet, 20 × 20 mm |
Data collection top
Bruker D8 Advance diffractometer | Scan method: step |
Specimen mounting: Aluminium Sample holder | 2θmin = 19.880°, 2θmax = 99.882°, 2θstep = 0.020° |
Data collection mode: reflexion | |
Refinement top
Rp = 0.028 | χ2 = 5.660 |
Rwp = 0.037 | 3583 data points |
Rexp = 0.024 | 25 parameters |
RBragg = 0.032 | 0 restraints |
Special details top
Experimental. Conventional X-Ray source |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.0099 (12)* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.0099 (12)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0095 (3)* | 0.69333 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0095 (3)* | 0.30667 |
O1 | 0.12612 (14) | 0.33333 | 0.08333 | 0.0105 (2)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7421 (1) | La1—O1ix | 2.9704 (4) |
La1—O1i | 2.7421 (4) | La1—O1x | 2.9704 (4) |
La1—O1ii | 2.7421 (4) | La1—O1xi | 2.5248 (4) |
La1—O1iii | 2.7421 (4) | Co1—O1 | 1.9504 (1) |
La1—O1iv | 2.7421 (1) | Co1—O1i | 1.9504 (5) |
La1—O1v | 2.7421 (4) | Co1—O1ii | 1.9504 (6) |
La1—O1vi | 2.5248 (8) | Co1—O1xii | 1.9504 (1) |
La1—O1vii | 2.9704 (8) | Co1—O1xiii | 1.9504 (5) |
La1—O1viii | 2.5248 (4) | Co1—O1xiv | 1.9504 (6) |
| | | |
O1—Co1—O1i | 90.68 (2) | O1i—Co1—O1xiv | 89.32 (2) |
O1—Co1—O1ii | 90.68 (3) | O1ii—Co1—O1xii | 89.32 (3) |
O1—Co1—O1xii | 180.000 (9) | O1ii—Co1—O1xiii | 89.32 (2) |
O1—Co1—O1xiii | 89.32 (3) | O1ii—Co1—O1xiv | 180.00 (5) |
O1—Co1—O1xiv | 89.32 (3) | O1xii—Co1—O1xiii | 90.68 (2) |
O1i—Co1—O1ii | 90.68 (5) | O1xii—Co1—O1xiv | 90.68 (3) |
O1i—Co1—O1xii | 89.32 (3) | O1xiii—Co1—O1xiv | 90.68 (5) |
O1i—Co1—O1xiii | 180.00 (5) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT80_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.6O3Sr0.4Ti0.5 | ? _exptl_crystal_density_diffrn 6.316(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 588.1 |
Mr = 219.81 | Synchrotron radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 8.56 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.48545 (5) Å | Particle morphology: plate-like SEM |
c = 13.34921 (14) Å | black |
V = 347.87 (1) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
Home-made heavy-duty Theta-2theta goniometer diffractometer | Scan method: step |
Radiation source: Synchrotron | Absorption correction: for a cylinder mounted on the φ axis Cromer and Liberman algorithm |
Si 111 monochromator | |
Specimen mounting: Borosilicate 0.3 mm capillary | 2θmin = 0.233°, 2θmax = 160.183°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Refinement on Inet | 3894 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.057 | 24 parameters |
Rwp = 0.075 | 0 restraints |
Rexp = 0.053 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.035 | (Δ/σ)max = 0.01 |
χ2 = 3.864 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.6O3Sr0.4Ti0.5 | Z = 6 |
Mr = 219.81 | Synchrotron radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 8.56 mm−1 |
a = 5.48545 (5) Å | T = 295 K |
c = 13.34921 (14) Å | cylinder, 15 × 20 mm |
V = 347.87 (1) Å3 | |
Data collection top
Home-made heavy-duty Theta-2theta goniometer diffractometer | Absorption correction: for a cylinder mounted on the φ axis Cromer and Liberman algorithm |
Specimen mounting: Borosilicate 0.3 mm capillary | |
Data collection mode: transmission | 2θmin = 0.233°, 2θmax = 160.183°, 2θstep = 0.050° |
Scan method: step | |
Refinement top
Rp = 0.057 | χ2 = 3.864 |
Rwp = 0.075 | 3894 data points |
Rexp = 0.053 | 24 parameters |
RBragg = 0.035 | 0 restraints |
Special details top
Experimental. Synchrotron source |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.0057 (9)* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.0057 (9)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0092 (2)* | 0.61034 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0092 (2)* | 0.38804 |
O1 | 0.13016 (10) | 0.33333 | 0.08333 | 0.01079 (16)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7382 (1) | La1—O1ix | 2.9430 (3) |
La1—O1i | 2.7382 (3) | La1—O1x | 2.9430 (3) |
La1—O1ii | 2.7382 (3) | La1—O1xi | 2.5425 (3) |
La1—O1iii | 2.7382 (3) | Co1—O1 | 1.9455 (1) |
La1—O1iv | 2.7382 (1) | Co1—O1i | 1.9455 (4) |
La1—O1v | 2.7382 (3) | Co1—O1ii | 1.9455 (4) |
La1—O1vi | 2.5425 (5) | Co1—O1xii | 1.9455 (1) |
La1—O1vii | 2.9430 (5) | Co1—O1xiii | 1.9455 (4) |
La1—O1viii | 2.5425 (3) | Co1—O1xiv | 1.9455 (4) |
| | | |
O1—Co1—O1i | 90.551 (17) | O1i—Co1—O1xiv | 89.449 (16) |
O1—Co1—O1ii | 90.55 (2) | O1ii—Co1—O1xii | 89.449 (19) |
O1—Co1—O1xii | 180.000 (6) | O1ii—Co1—O1xiii | 89.449 (16) |
O1—Co1—O1xiii | 89.45 (2) | O1ii—Co1—O1xiv | 180.00 (4) |
O1—Co1—O1xiv | 89.449 (19) | O1xii—Co1—O1xiii | 90.551 (17) |
O1i—Co1—O1ii | 90.55 (4) | O1xii—Co1—O1xiv | 90.55 (2) |
O1i—Co1—O1xii | 89.45 (2) | O1xiii—Co1—O1xiv | 90.55 (4) |
O1i—Co1—O1xiii | 180.00 (3) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT90_XRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.55O3Sr0.45Ti0.5 | ? _exptl_crystal_density_diffrn 6.253(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 583.5 |
Mr = 217.24 | Cu Kα1 radiation, λ = 1.540560 Å |
Trigonal, R3c | T = 295 K |
Hall symbol: -R 3 2"c | Particle morphology: plate-like SEM |
a = 5.47672 (5) Å | black |
c = 13.34634 (14) Å | flat_sheet, 20 × 20 mm |
V = 346.68 (1) Å3 | Specimen preparation: Cooled at 2 K min−1 |
Z = 6 | |
Data collection top
Bruker D8 Advance diffractometer | Data collection mode: reflexion |
Radiation source: sealed X-ray tube | Scan method: step |
Ge (111) monochromator | 2θmin = 20.066°, 2θmax = 99.939°, 2θstep = 0.020° |
Specimen mounting: Aluminium Sample holder | |
Refinement top
Refinement on Inet | 4047 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.029 | 22 parameters |
Rwp = 0.039 | 0 restraints |
Rexp = 0.025 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.062 | (Δ/σ)max = 0.01 |
χ2 = 5.831 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.55O3Sr0.45Ti0.5 | V = 346.68 (1) Å3 |
Mr = 217.24 | Z = 6 |
Trigonal, R3c | Cu Kα1 radiation, λ = 1.540560 Å |
a = 5.47672 (5) Å | T = 295 K |
c = 13.34634 (14) Å | flat_sheet, 20 × 20 mm |
Data collection top
Bruker D8 Advance diffractometer | Scan method: step |
Specimen mounting: Aluminium Sample holder | 2θmin = 20.066°, 2θmax = 99.939°, 2θstep = 0.020° |
Data collection mode: reflexion | |
Refinement top
Rp = 0.029 | χ2 = 5.831 |
Rwp = 0.039 | 4047 data points |
Rexp = 0.025 | 22 parameters |
RBragg = 0.062 | 0 restraints |
Special details top
Experimental. Conventional X-Ray source |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.01527* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.01527* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.00863* | 0.566 (16) |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.00863* | 0.434 (16) |
O1 | 0.13421 (12) | 0.33333 | 0.08333 | 0.00916* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7348 (1) | La1—O1ix | 2.9160 (3) |
La1—O1i | 2.7348 (3) | La1—O1x | 2.9161 (3) |
La1—O1ii | 2.7348 (4) | La1—O1xi | 2.5607 (3) |
La1—O1iii | 2.7348 (4) | Co1—O1 | 1.9411 (1) |
La1—O1iv | 2.7348 (1) | Co1—O1i | 1.9411 (4) |
La1—O1v | 2.7348 (3) | Co1—O1ii | 1.9411 (5) |
La1—O1vi | 2.5607 (7) | Co1—O1xii | 1.9411 (1) |
La1—O1vii | 2.9161 (7) | Co1—O1xiii | 1.9411 (4) |
La1—O1viii | 2.5607 (3) | Co1—O1xiv | 1.9411 (5) |
| | | |
O1—Co1—O1i | 90.44 (2) | O1i—Co1—O1xiv | 89.56 (2) |
O1—Co1—O1ii | 90.44 (3) | O1ii—Co1—O1xii | 89.56 (2) |
O1—Co1—O1xii | 180.000 (6) | O1ii—Co1—O1xiii | 89.56 (2) |
O1—Co1—O1xiii | 89.56 (2) | O1ii—Co1—O1xiv | 180.00 (5) |
O1—Co1—O1xiv | 89.56 (2) | O1xii—Co1—O1xiii | 90.44 (2) |
O1i—Co1—O1ii | 90.44 (4) | O1xii—Co1—O1xiv | 90.44 (3) |
O1i—Co1—O1xii | 89.56 (2) | O1xiii—Co1—O1xiv | 90.44 (4) |
O1i—Co1—O1xiii | 180.00 (4) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT100_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.5O3Sr0.5Ti0.5 | ? _exptl_crystal_density_diffrn 6.219(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 580.0 |
Mr = 214.68 | Synchrotron radiation, λ = 0.621000 Å |
Trigonal, R3c | µ = 8.86 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.4713 (2) Å | Particle morphology: plate-like SEM |
c = 13.3472 (8) Å | black |
V = 346.02 (3) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
Home-made heavy-duty Theta-2theta goniometer diffractometer | Scan method: step |
Radiation source: Synchrotron | Absorption correction: for a cylinder mounted on the φ axis Cromer and Liberman algorithm |
Si 111 monochromator | |
Specimen mounting: Borosilicate 0.3 mm capillary | 2θmin = 8.038°, 2θmax = 46.978°, 2θstep = 0.010° |
Data collection mode: transmission | |
Refinement top
Refinement on Inet | 3895 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.056 | 26 parameters |
Rwp = 0.076 | 0 restraints |
Rexp = 0.049 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.067 | (Δ/σ)max = 0.01 |
χ2 = 5.833 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.5O3Sr0.5Ti0.5 | Z = 6 |
Mr = 214.68 | Synchrotron radiation, λ = 0.621000 Å |
Trigonal, R3c | µ = 8.86 mm−1 |
a = 5.4713 (2) Å | T = 295 K |
c = 13.3472 (8) Å | cylinder, 15 × 20 mm |
V = 346.02 (3) Å3 | |
Data collection top
Home-made heavy-duty Theta-2theta goniometer diffractometer | Absorption correction: for a cylinder mounted on the φ axis Cromer and Liberman algorithm |
Specimen mounting: Borosilicate 0.3 mm capillary | |
Data collection mode: transmission | 2θmin = 8.038°, 2θmax = 46.978°, 2θstep = 0.010° |
Scan method: step | |
Refinement top
Rp = 0.056 | χ2 = 5.833 |
Rwp = 0.076 | 3895 data points |
Rexp = 0.049 | 26 parameters |
RBragg = 0.067 | 0 restraints |
Special details top
Experimental. Synchrotron source |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.0184 (9)* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.0184 (9)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0070 (3)* | 0.53504 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0070 (3)* | 0.46496 |
O1 | 0.13685 (16) | 0.33333 | 0.08333 | 0.0090 (2)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7331 (1) | La1—O1ix | 2.8988 (5) |
La1—O1i | 2.7331 (4) | La1—O1x | 2.8988 (4) |
La1—O1ii | 2.7331 (5) | La1—O1xi | 2.5725 (4) |
La1—O1iii | 2.7331 (5) | Co1—O1 | 1.9386 (1) |
La1—O1iv | 2.7331 (1) | Co1—O1i | 1.9386 (6) |
La1—O1v | 2.7331 (4) | Co1—O1ii | 1.9386 (7) |
La1—O1vi | 2.5725 (9) | Co1—O1xii | 1.9386 (1) |
La1—O1vii | 2.8988 (9) | Co1—O1xiii | 1.9386 (6) |
La1—O1viii | 2.5725 (4) | Co1—O1xiv | 1.9386 (7) |
| | | |
O1—Co1—O1i | 90.36 (3) | O1i—Co1—O1xiv | 89.64 (3) |
O1—Co1—O1ii | 90.36 (4) | O1ii—Co1—O1xii | 89.64 (3) |
O1—Co1—O1xii | 180.000 (10) | O1ii—Co1—O1xiii | 89.64 (3) |
O1—Co1—O1xiii | 89.64 (3) | O1ii—Co1—O1xiv | 180.00 (6) |
O1—Co1—O1xiv | 89.64 (3) | O1xii—Co1—O1xiii | 90.36 (3) |
O1i—Co1—O1ii | 90.36 (6) | O1xii—Co1—O1xiv | 90.36 (4) |
O1i—Co1—O1xii | 89.64 (3) | O1xiii—Co1—O1xiv | 90.36 (6) |
O1i—Co1—O1xiii | 180.00 (5) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT60_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.7O3Sr0.3Ti0.5 | ? _exptl_crystal_density_diffrn 6.360(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 100.9 |
Mr = 224.94 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.50899 (6) Å | Particle morphology: plate-like SEM |
c = 13.36485 (15) Å | black |
V = 351.27 (1) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
High-resolution two-axis diffractometer | Data collection mode: transmission |
Radiation source: nuclear reactor, D2B beamline ILL | Scan method: step |
Ge monochromator | 2θmin = 0.313°, 2θmax = 160.224°, 2θstep = 0.050° |
Specimen mounting: 'vanadium can' | |
Refinement top
Refinement on Inet | 4095 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.042 | 24 parameters |
Rwp = 0.055 | 0 restraints |
Rexp = 0.027 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.023 | (Δ/σ)max = 0.01 |
χ2 = 16.441 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.7O3Sr0.3Ti0.5 | Z = 6 |
Mr = 224.94 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
a = 5.50899 (6) Å | T = 295 K |
c = 13.36485 (15) Å | cylinder, 15 × 20 mm |
V = 351.27 (1) Å3 | |
Data collection top
High-resolution two-axis diffractometer | Scan method: step |
Specimen mounting: 'vanadium can' | 2θmin = 0.313°, 2θmax = 160.224°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Rp = 0.042 | χ2 = 16.441 |
Rwp = 0.055 | 4095 data points |
Rexp = 0.027 | 24 parameters |
RBragg = 0.023 | 0 restraints |
Special details top
Experimental. Neutron reactor |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.00562* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.00562* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0080 (2)* | 0.69951 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0080 (2)* | 0.29947 |
O1 | 0.12242 (12) | 0.33333 | 0.08333 | 0.01017 (18)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7478 (1) | La1—O1ix | 2.9982 (3) |
La1—O1i | 2.7478 (3) | La1—O1x | 2.9982 (3) |
La1—O1ii | 2.7478 (4) | La1—O1xi | 2.5107 (3) |
La1—O1iii | 2.7478 (4) | Co1—O1 | 1.9567 (1) |
La1—O1iv | 2.7478 (1) | Co1—O1i | 1.9567 (4) |
La1—O1v | 2.7478 (3) | Co1—O1ii | 1.9567 (5) |
La1—O1vi | 2.5107 (7) | Co1—O1xii | 1.9567 (1) |
La1—O1vii | 2.9982 (7) | Co1—O1xiii | 1.9567 (4) |
La1—O1viii | 2.5108 (3) | Co1—O1xiv | 1.9567 (5) |
| | | |
O1—Co1—O1i | 90.807 (19) | O1i—Co1—O1xiv | 89.19 (2) |
O1—Co1—O1ii | 90.81 (3) | O1ii—Co1—O1xii | 89.19 (2) |
O1—Co1—O1xii | 180.000 (8) | O1ii—Co1—O1xiii | 89.19 (2) |
O1—Co1—O1xiii | 89.19 (2) | O1ii—Co1—O1xiv | 180.00 (5) |
O1—Co1—O1xiv | 89.19 (2) | O1xii—Co1—O1xiii | 90.807 (19) |
O1i—Co1—O1ii | 90.81 (4) | O1xii—Co1—O1xiv | 90.81 (3) |
O1i—Co1—O1xii | 89.19 (2) | O1xiii—Co1—O1xiv | 90.81 (4) |
O1i—Co1—O1xiii | 180.00 (4) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT70_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.65O3Sr0.35Ti0.5 | ? _exptl_crystal_density_diffrn 6.391(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 100.9 |
Mr = 222.37 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.49515 (11) Å | Particle morphology: plate-like SEM |
c = 13.3529 (3) Å | black |
V = 349.19 (1) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
High-resolution two-axis diffractometer | Data collection mode: transmission |
Radiation source: nuclear reactor, D2B beamline ILL | Scan method: step |
Ge monochromator | 2θmin = 0.332°, 2θmax = 160.243°, 2θstep = 0.050° |
Specimen mounting: 'vanadium can' | |
Refinement top
Refinement on Inet | 4095 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.035 | 25 parameters |
Rwp = 0.044 | 0 restraints |
Rexp = 0.030 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.022 | (Δ/σ)max = 0.01 |
χ2 = 4.885 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.65O3Sr0.35Ti0.5 | Z = 6 |
Mr = 222.37 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
a = 5.49515 (11) Å | T = 295 K |
c = 13.3529 (3) Å | cylinder, 15 × 20 mm |
V = 349.19 (1) Å3 | |
Data collection top
High-resolution two-axis diffractometer | Scan method: step |
Specimen mounting: 'vanadium can' | 2θmin = 0.332°, 2θmax = 160.243°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Rp = 0.035 | χ2 = 4.885 |
Rwp = 0.044 | 4095 data points |
Rexp = 0.030 | 25 parameters |
RBragg = 0.022 | 0 restraints |
Special details top
Experimental. Neutron reactor |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.0099 (12)* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.0099 (12)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0095 (3)* | 0.69333 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0095 (3)* | 0.30667 |
O1 | 0.12612 (14) | 0.33333 | 0.08333 | 0.0105 (2)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7421 (1) | La1—O1ix | 2.9704 (4) |
La1—O1i | 2.7421 (4) | La1—O1x | 2.9704 (4) |
La1—O1ii | 2.7421 (4) | La1—O1xi | 2.5248 (4) |
La1—O1iii | 2.7421 (4) | Co1—O1 | 1.9504 (1) |
La1—O1iv | 2.7421 (1) | Co1—O1i | 1.9504 (5) |
La1—O1v | 2.7421 (4) | Co1—O1ii | 1.9504 (6) |
La1—O1vi | 2.5248 (8) | Co1—O1xii | 1.9504 (1) |
La1—O1vii | 2.9704 (8) | Co1—O1xiii | 1.9504 (5) |
La1—O1viii | 2.5248 (4) | Co1—O1xiv | 1.9504 (6) |
| | | |
O1—Co1—O1i | 90.68 (2) | O1i—Co1—O1xiv | 89.32 (2) |
O1—Co1—O1ii | 90.68 (3) | O1ii—Co1—O1xii | 89.32 (3) |
O1—Co1—O1xii | 180.000 (9) | O1ii—Co1—O1xiii | 89.32 (2) |
O1—Co1—O1xiii | 89.32 (3) | O1ii—Co1—O1xiv | 180.00 (5) |
O1—Co1—O1xiv | 89.32 (3) | O1xii—Co1—O1xiii | 90.68 (2) |
O1i—Co1—O1ii | 90.68 (5) | O1xii—Co1—O1xiv | 90.68 (3) |
O1i—Co1—O1xii | 89.32 (3) | O1xiii—Co1—O1xiv | 90.68 (5) |
O1i—Co1—O1xiii | 180.00 (5) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT80_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.6O3Sr0.4Ti0.5 | ? _exptl_crystal_density_diffrn 6.316(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 100.9 |
Mr = 219.81 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.48545 (5) Å | Particle morphology: plate-like SEM |
c = 13.34921 (14) Å | black |
V = 347.87 (1) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
High-resolution two-axis diffractometer | Data collection mode: transmission |
Radiation source: nuclear reactor, D2B beamline ILL | Scan method: step |
Ge monochromator | 2θmin = 0.233°, 2θmax = 160.183°, 2θstep = 0.050° |
Specimen mounting: 'vanadium can' | |
Refinement top
Refinement on Inet | 4095 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.039 | 24 parameters |
Rwp = 0.051 | 0 restraints |
Rexp = 0.028 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.020 | (Δ/σ)max = 0.01 |
χ2 = 11.616 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.6O3Sr0.4Ti0.5 | Z = 6 |
Mr = 219.81 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
a = 5.48545 (5) Å | T = 295 K |
c = 13.34921 (14) Å | cylinder, 15 × 20 mm |
V = 347.87 (1) Å3 | |
Data collection top
High-resolution two-axis diffractometer | Scan method: step |
Specimen mounting: 'vanadium can' | 2θmin = 0.233°, 2θmax = 160.183°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Rp = 0.039 | χ2 = 11.616 |
Rwp = 0.051 | 4095 data points |
Rexp = 0.028 | 24 parameters |
RBragg = 0.020 | 0 restraints |
Special details top
Experimental. Neutron reactor |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.0057 (9)* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.0057 (9)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0092 (2)* | 0.61034 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0092 (2)* | 0.38804 |
O1 | 0.13016 (10) | 0.33333 | 0.08333 | 0.01079 (16)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7382 (1) | La1—O1ix | 2.9430 (3) |
La1—O1i | 2.7382 (3) | La1—O1x | 2.9430 (3) |
La1—O1ii | 2.7382 (3) | La1—O1xi | 2.5425 (3) |
La1—O1iii | 2.7382 (3) | Co1—O1 | 1.9455 (1) |
La1—O1iv | 2.7382 (1) | Co1—O1i | 1.9455 (4) |
La1—O1v | 2.7382 (3) | Co1—O1ii | 1.9455 (4) |
La1—O1vi | 2.5425 (5) | Co1—O1xii | 1.9455 (1) |
La1—O1vii | 2.9430 (5) | Co1—O1xiii | 1.9455 (4) |
La1—O1viii | 2.5425 (3) | Co1—O1xiv | 1.9455 (4) |
| | | |
O1—Co1—O1i | 90.551 (17) | O1i—Co1—O1xiv | 89.449 (16) |
O1—Co1—O1ii | 90.55 (2) | O1ii—Co1—O1xii | 89.449 (19) |
O1—Co1—O1xii | 180.000 (6) | O1ii—Co1—O1xiii | 89.449 (16) |
O1—Co1—O1xiii | 89.45 (2) | O1ii—Co1—O1xiv | 180.00 (4) |
O1—Co1—O1xiv | 89.449 (19) | O1xii—Co1—O1xiii | 90.551 (17) |
O1i—Co1—O1ii | 90.55 (4) | O1xii—Co1—O1xiv | 90.55 (2) |
O1i—Co1—O1xii | 89.45 (2) | O1xiii—Co1—O1xiv | 90.55 (4) |
O1i—Co1—O1xiii | 180.00 (3) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT90_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.55O3Sr0.45Ti0.5 | ? _exptl_crystal_density_diffrn 6.253(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 100.9 |
Mr = 217.24 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.47672 (5) Å | Particle morphology: plate-like SEM |
c = 13.34634 (14) Å | black |
V = 346.68 (1) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
High-resolution two-axis diffractometer | Data collection mode: transmission |
Radiation source: nuclear reactor, D2B beamline ILL | Scan method: step |
Ge monochromator | 2θmin = 0.222°, 2θmax = 160.172°, 2θstep = 0.050° |
Specimen mounting: 'vanadium can' | |
Refinement top
Refinement on Inet | 4095 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.040 | 22 parameters |
Rwp = 0.052 | 0 restraints |
Rexp = 0.028 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.020 | (Δ/σ)max = 0.01 |
χ2 = 12.561 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.55O3Sr0.45Ti0.5 | Z = 6 |
Mr = 217.24 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
a = 5.47672 (5) Å | T = 295 K |
c = 13.34634 (14) Å | cylinder, 15 × 20 mm |
V = 346.68 (1) Å3 | |
Data collection top
High-resolution two-axis diffractometer | Scan method: step |
Specimen mounting: 'vanadium can' | 2θmin = 0.222°, 2θmax = 160.172°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Rp = 0.040 | χ2 = 12.561 |
Rwp = 0.052 | 4095 data points |
Rexp = 0.028 | 22 parameters |
RBragg = 0.020 | 0 restraints |
Special details top
Experimental. Neutron reactor |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.01527* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.01527* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.00863* | 0.566 (16) |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.00863* | 0.434 (16) |
O1 | 0.13421 (12) | 0.33333 | 0.08333 | 0.00916* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7348 (1) | La1—O1ix | 2.9160 (3) |
La1—O1i | 2.7348 (3) | La1—O1x | 2.9161 (3) |
La1—O1ii | 2.7348 (4) | La1—O1xi | 2.5607 (3) |
La1—O1iii | 2.7348 (4) | Co1—O1 | 1.9411 (1) |
La1—O1iv | 2.7348 (1) | Co1—O1i | 1.9411 (4) |
La1—O1v | 2.7348 (3) | Co1—O1ii | 1.9411 (5) |
La1—O1vi | 2.5607 (7) | Co1—O1xii | 1.9411 (1) |
La1—O1vii | 2.9161 (7) | Co1—O1xiii | 1.9411 (4) |
La1—O1viii | 2.5607 (3) | Co1—O1xiv | 1.9411 (5) |
| | | |
O1—Co1—O1i | 90.44 (2) | O1i—Co1—O1xiv | 89.56 (2) |
O1—Co1—O1ii | 90.44 (3) | O1ii—Co1—O1xii | 89.56 (2) |
O1—Co1—O1xii | 180.000 (6) | O1ii—Co1—O1xiii | 89.56 (2) |
O1—Co1—O1xiii | 89.56 (2) | O1ii—Co1—O1xiv | 180.00 (5) |
O1—Co1—O1xiv | 89.56 (2) | O1xii—Co1—O1xiii | 90.44 (2) |
O1i—Co1—O1ii | 90.44 (4) | O1xii—Co1—O1xiv | 90.44 (3) |
O1i—Co1—O1xii | 89.56 (2) | O1xiii—Co1—O1xiv | 90.44 (4) |
O1i—Co1—O1xiii | 180.00 (4) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
(LSCT100_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide
top
Crystal data top
Co0.5La0.5O3Sr0.5Ti0.5 | ? _exptl_crystal_density_diffrn 6.219(1)
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 100.9 |
Mr = 214.68 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
Hall symbol: -R 3 2"c | T = 295 K |
a = 5.4713 (2) Å | Particle morphology: plate-like SEM |
c = 13.3472 (8) Å | black |
V = 346.02 (3) Å3 | cylinder, 15 × 20 mm |
Z = 6 | |
Data collection top
High-resolution two-axis diffractometer | Data collection mode: transmission |
Radiation source: nuclear reactor, D2B beamline ILL | Scan method: step |
Ge monochromator | 2θmin = 0.291°, 2θmax = 160.202°, 2θstep = 0.050° |
Specimen mounting: 'vanadium can' | |
Refinement top
Refinement on Inet | 4095 data points |
Least-squares matrix: full with fixed elements per cycle | Profile function: pseudo-Voigt |
Rp = 0.039 | 26 parameters |
Rwp = 0.049 | 0 restraints |
Rexp = 0.033 | Weighting scheme based on measured s.u.'s 1/[Yi + σ(Yi)] |
RBragg = 0.015 | (Δ/σ)max = 0.01 |
χ2 = 4.619 | Background function: Set of experimental background points |
Crystal data top
Co0.5La0.5O3Sr0.5Ti0.5 | Z = 6 |
Mr = 214.68 | Constant Wavelength Neutron Diffraction radiation, λ = 1.594000 Å |
Trigonal, R3c | µ = 0.000 mm−1 |
a = 5.4713 (2) Å | T = 295 K |
c = 13.3472 (8) Å | cylinder, 15 × 20 mm |
V = 346.02 (3) Å3 | |
Data collection top
High-resolution two-axis diffractometer | Scan method: step |
Specimen mounting: 'vanadium can' | 2θmin = 0.291°, 2θmax = 160.202°, 2θstep = 0.050° |
Data collection mode: transmission | |
Refinement top
Rp = 0.039 | χ2 = 4.619 |
Rwp = 0.049 | 4095 data points |
Rexp = 0.033 | 26 parameters |
RBragg = 0.015 | 0 restraints |
Special details top
Experimental. Neutron reactor |
Refinement. Symmetry-adapted Rietveld refinement by simulteneuos fitting of SXRD and NPD data. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.00000 | 0.00000 | 0.00000 | 0.0184 (9)* | 0.50000 |
Ti1 | 0.00000 | 0.00000 | 0.00000 | 0.0184 (9)* | 0.50000 |
La1 | 0.00000 | 0.00000 | 0.25000 | 0.0070 (3)* | 0.53504 |
Sr1 | 0.00000 | 0.00000 | 0.25000 | 0.0070 (3)* | 0.46496 |
O1 | 0.13685 (16) | 0.33333 | 0.08333 | 0.0090 (2)* | |
Geometric parameters (Å, º) top
La1—O1 | 2.7331 (1) | La1—O1ix | 2.8988 (5) |
La1—O1i | 2.7331 (4) | La1—O1x | 2.8988 (4) |
La1—O1ii | 2.7331 (5) | La1—O1xi | 2.5725 (4) |
La1—O1iii | 2.7331 (5) | Co1—O1 | 1.9386 (1) |
La1—O1iv | 2.7331 (1) | Co1—O1i | 1.9386 (6) |
La1—O1v | 2.7331 (4) | Co1—O1ii | 1.9386 (7) |
La1—O1vi | 2.5725 (9) | Co1—O1xii | 1.9386 (1) |
La1—O1vii | 2.8988 (9) | Co1—O1xiii | 1.9386 (6) |
La1—O1viii | 2.5725 (4) | Co1—O1xiv | 1.9386 (7) |
| | | |
O1—Co1—O1i | 90.36 (3) | O1i—Co1—O1xiv | 89.64 (3) |
O1—Co1—O1ii | 90.36 (4) | O1ii—Co1—O1xii | 89.64 (3) |
O1—Co1—O1xii | 180.000 (10) | O1ii—Co1—O1xiii | 89.64 (3) |
O1—Co1—O1xiii | 89.64 (3) | O1ii—Co1—O1xiv | 180.00 (6) |
O1—Co1—O1xiv | 89.64 (3) | O1xii—Co1—O1xiii | 90.36 (3) |
O1i—Co1—O1ii | 90.36 (6) | O1xii—Co1—O1xiv | 90.36 (4) |
O1i—Co1—O1xii | 89.64 (3) | O1xiii—Co1—O1xiv | 90.36 (6) |
O1i—Co1—O1xiii | 180.00 (5) | | |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) y, x, −z+1/2; (iv) x−y, −y, −z+1/2; (v) −x, −x+y, −z+1/2; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y−2/3, −z+1/3; (ix) y−1/3, −x+y+1/3, −z+1/3; (x) x−y−1/3, x−2/3, −z+1/3; (xi) x−y+2/3, x+1/3, −z+1/3; (xii) −x, −y, −z; (xiii) y, −x+y, −z; (xiv) x−y, x, −z. |
Experimental details
| (LSCT60_SXRD) | (LSCT70_SXRD) | (LSCT80_SXRD) | (LSCT90_XRD) |
Crystal data |
Chemical formula | Co0.5La0.7O3Sr0.3Ti0.5 | Co0.5La0.65O3Sr0.35Ti0.5 | Co0.5La0.6O3Sr0.4Ti0.5 | Co0.5La0.55O3Sr0.45Ti0.5 |
Mr | 224.94 | 222.37 | 219.81 | 217.24 |
Crystal system, space group | Trigonal, R3c | Trigonal, R3c | Trigonal, R3c | Trigonal, R3c |
Temperature (K) | 295 | 295 | 295 | 295 |
a, c (Å) | 5.50899 (6), 13.36485 (15) | 5.49515 (11), 13.3529 (3) | 5.48545 (5), 13.34921 (14) | 5.47672 (5), 13.34634 (14) |
V (Å3) | 351.27 (1) | 349.19 (1) | 347.87 (1) | 346.68 (1) |
Z | 6 | 6 | 6 | 6 |
Radiation type | Synchrotron, λ = 0.621000 Å | Cu Kα1, λ = 1.540560 Å | Synchrotron, λ = 1.594000 Å | Cu Kα1, λ = 1.540560 Å |
µ (mm−1) | 7.37 | – | 8.56 | – |
Specimen shape, size (mm) | Cylinder, 15 × 20 | Flat_sheet, 20 × 20 | Cylinder, 15 × 20 | Flat_sheet, 20 × 20 |
|
Data collection |
Diffractometer | Home-made heavy-duty Theta-2theta goniometer | Bruker D8 Advance | Home-made heavy-duty Theta-2theta goniometer | Bruker D8 Advance |
Specimen mounting | Borosilicate 0.3 mm capillary | Aluminium Sample holder | Borosilicate 0.3 mm capillary | Aluminium Sample holder |
Data collection mode | Transmission | Reflexion | Transmission | Reflexion |
Scan method | Step | Step | Step | Step |
Absorption correction | For a cylinder mounted on the φ axis Cromer and Liberman algorithm | – | – | – |
2θ values (°) | 2θmin = 6.044 2θmax = 46.984 2θstep = 0.010 | 2θmin = 19.880 2θmax = 99.882 2θstep = 0.020 | 2θmin = 0.233 2θmax = 160.183 2θstep = 0.050 | 2θmin = 20.066 2θmax = 99.939 2θstep = 0.020 |
|
Refinement |
R factors and goodness of fit | Rp = 0.070, Rwp = 0.093, Rexp = 0.058, RBragg = 0.042, χ2 = 6.299 | Rp = 0.028, Rwp = 0.037, Rexp = 0.024, RBragg = 0.032, χ2 = 5.660 | Rp = 0.057, Rwp = 0.075, Rexp = 0.053, RBragg = 0.035, χ2 = 3.864 | Rp = 0.029, Rwp = 0.039, Rexp = 0.025, RBragg = 0.062, χ2 = 5.831 |
No. of parameters | 24 | 25 | 24 | 22 |
| (LSCT100_SXRD) | (LSCT60_NPD) | (LSCT70_NPD) | (LSCT80_NPD) |
Crystal data |
Chemical formula | Co0.5La0.5O3Sr0.5Ti0.5 | Co0.5La0.7O3Sr0.3Ti0.5 | Co0.5La0.65O3Sr0.35Ti0.5 | Co0.5La0.6O3Sr0.4Ti0.5 |
Mr | 214.68 | 224.94 | 222.37 | 219.81 |
Crystal system, space group | Trigonal, R3c | Trigonal, R3c | Trigonal, R3c | Trigonal, R3c |
Temperature (K) | 295 | 295 | 295 | 295 |
a, c (Å) | 5.4713 (2), 13.3472 (8) | 5.50899 (6), 13.36485 (15) | 5.49515 (11), 13.3529 (3) | 5.48545 (5), 13.34921 (14) |
V (Å3) | 346.02 (3) | 351.27 (1) | 349.19 (1) | 347.87 (1) |
Z | 6 | 6 | 6 | 6 |
Radiation type | Synchrotron, λ = 0.621000 Å | Constant Wavelength Neutron Diffraction, λ = 1.594000 Å | Constant Wavelength Neutron Diffraction, λ = 1.594000 Å | Constant Wavelength Neutron Diffraction, λ = 1.594000 Å |
µ (mm−1) | 8.86 | 0.000 | 0.000 | 0.000 |
Specimen shape, size (mm) | Cylinder, 15 × 20 | Cylinder, 15 × 20 | Cylinder, 15 × 20 | Cylinder, 15 × 20 |
|
Data collection |
Diffractometer | Home-made heavy-duty Theta-2theta goniometer | High-resolution two-axis diffractometer | High-resolution two-axis diffractometer | High-resolution two-axis diffractometer |
Specimen mounting | Borosilicate 0.3 mm capillary | 'vanadium can' | 'vanadium can' | 'vanadium can' |
Data collection mode | Transmission | Transmission | Transmission | Transmission |
Scan method | Step | Step | Step | Step |
Absorption correction | – | – | – | – |
2θ values (°) | 2θmin = 8.038 2θmax = 46.978 2θstep = 0.010 | 2θmin = 0.313 2θmax = 160.224 2θstep = 0.050 | 2θmin = 0.332 2θmax = 160.243 2θstep = 0.050 | 2θmin = 0.233 2θmax = 160.183 2θstep = 0.050 |
|
Refinement |
R factors and goodness of fit | Rp = 0.056, Rwp = 0.076, Rexp = 0.049, RBragg = 0.067, χ2 = 5.833 | Rp = 0.042, Rwp = 0.055, Rexp = 0.027, RBragg = 0.023, χ2 = 16.441 | Rp = 0.035, Rwp = 0.044, Rexp = 0.030, RBragg = 0.022, χ2 = 4.885 | Rp = 0.039, Rwp = 0.051, Rexp = 0.028, RBragg = 0.020, χ2 = 11.616 |
No. of parameters | 26 | 24 | 25 | 24 |
| (LSCT90_NPD) | (LSCT100_NPD) |
Crystal data |
Chemical formula | Co0.5La0.55O3Sr0.45Ti0.5 | Co0.5La0.5O3Sr0.5Ti0.5 |
Mr | 217.24 | 214.68 |
Crystal system, space group | Trigonal, R3c | Trigonal, R3c |
Temperature (K) | 295 | 295 |
a, c (Å) | 5.47672 (5), 13.34634 (14) | 5.4713 (2), 13.3472 (8) |
V (Å3) | 346.68 (1) | 346.02 (3) |
Z | 6 | 6 |
Radiation type | Constant Wavelength Neutron Diffraction, λ = 1.594000 Å | Constant Wavelength Neutron Diffraction, λ = 1.594000 Å |
µ (mm−1) | 0.000 | 0.000 |
Specimen shape, size (mm) | Cylinder, 15 × 20 | Cylinder, 15 × 20 |
|
Data collection |
Diffractometer | High-resolution two-axis diffractometer | High-resolution two-axis diffractometer |
Specimen mounting | 'vanadium can' | 'vanadium can' |
Data collection mode | Transmission | Transmission |
Scan method | Step | Step |
Absorption correction | – | – |
2θ values (°) | 2θmin = 0.222 2θmax = 160.172 2θstep = 0.050 | 2θmin = 0.291 2θmax = 160.202 2θstep = 0.050 |
|
Refinement |
R factors and goodness of fit | Rp = 0.040, Rwp = 0.052, Rexp = 0.028, RBragg = 0.020, χ2 = 12.561 | Rp = 0.039, Rwp = 0.049, Rexp = 0.033, RBragg = 0.015, χ2 = 4.619 |
No. of parameters | 22 | 26 |
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Symmetry-adapted Rietveld refinement is a powerfull tool to understand the physical mechanism which stabilize a certain structured derived from a high simmetry parent structure within displazative-type phase transitions.