A-site order in rhombohedral perovskite-like oxides La2−xSrxCoTiO6 (0.6 ≤ x ≤ 1.0)

Gómez-Pérez, A.; Ritter, C.; Boulahya, K.; Muñoz-Noval, A.; García-Alvarado, F.; Amador, U.

doi:10.1107/S1600576715022566

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A-site order in rhombohedral perovskite-like oxides La_2−xSr_xCoTiO₆ (0.6 ≤ x ≤ 1.0)

A. Gómez-Pérez, C. Ritter, K. Boulahya, A. Muñoz-Noval, F. García-Alvarado and U. Amador

The evolution of the room-temperature structure of the oxide series La_2−xSr_xCoTiO₆ (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 $R\overline 3c$ 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_xCoTiO₆ (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 (P2₁/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 BO₆ 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 → $R\overline 3c$ ). 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.

Keywords: perovskites; phase transitions; neutron diffraction; synchrotron X-ray diffraction; AMPLIMODES; cobaltite.

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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

Comment 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.

Experimental top

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.

Structure description top

Computing details top

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

Figures top

Fig. 1. Schematic representation of the unique Irrep mode in the R-3c configuration: BO6 octahedra in blue, La and Sr have been omitted for clarity and oxygen atoms in red in the octahedra corners.

Fig. 2. HREM image of La1.4Sr0.6CoTiO6 along [110]p. Optical FFT of the image (a). A simulated image is shown in the inset (?t = 5 nm and ?f = −30 nm).

Fig. 3. HREM image of La1.4Sr0.6CoTiO6 along [1–21]p. Optical FFT of the image (a). A simulated image is seen at the inset (?t = 5 nm and ?f = −30 nm)..

Fig. 4. Convergent Beam Electron Diffraction pattern along [001] for La1.4Sr0.6CoTiO6, showing a p3m1 symmetry

Fig. 5. HREM image of La1.0Sr1.0CoTiO6 along [110]p ([010]R). (a) optical FFT of the image. A simulated image is seen at the inset (?t = 5 nm and ?f = −30 nm).

Fig. 6. HREM image of La1.0Sr1.0CoTiO6 along [1–21]p ([1–10]R). Optical FFT of the image is presented in (a). A simulated image is seen at the inset (?t = 5 nm and ?f = −30 nm).

Fig. 7. Evolution of the normalized pseudo-cubic cell parameters and reduced volume along the La2-xSrxCoTiO6 (0 ? x ? 1.0) series. Lines are guides for the eye.

Fig. 8 Evolution of the modes amplitudes with the Sr-content for La2-xSrxCoTiO6 (0.0 ? x ? 1.0); the degree of B-ion order for x < 0.3 is also plotted. Lines are guides for the eyes.

(LSCT60_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.7O₃Sr_0.3Ti_0.5	? _exptl_crystal_density_diffrn 6.360(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 598.6
M_r = 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	2θ_min = 6.044°, 2θ_max = 46.984°, 2θ_step = 0.010°
Data collection mode: transmission

Refinement top

Refinement on I_net	4095 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.070	24 parameters
R_wp = 0.093	0 restraints
R_exp = 0.058	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.042	(Δ/σ)_max = 0.01
χ² = 6.299	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.7O₃Sr_0.3Ti_0.5	Z = 6
M_r = 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	2θ_min = 6.044°, 2θ_max = 46.984°, 2θ_step = 0.010°
Scan method: step

Refinement top

R_p = 0.070	χ² = 6.299
R_wp = 0.093	4095 data points
R_exp = 0.058	24 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9982 (3)
La1—O1ⁱ	2.7478 (3)	La1—O1^x	2.9982 (3)
La1—O1ⁱⁱ	2.7478 (4)	La1—O1^xi	2.5107 (3)
La1—O1ⁱⁱⁱ	2.7478 (4)	Co1—O1	1.9567 (1)
La1—O1^iv	2.7478 (1)	Co1—O1ⁱ	1.9567 (4)
La1—O1^v	2.7478 (3)	Co1—O1ⁱⁱ	1.9567 (5)
La1—O1^vi	2.5107 (7)	Co1—O1^xii	1.9567 (1)
La1—O1^vii	2.9982 (7)	Co1—O1^xiii	1.9567 (4)
La1—O1^viii	2.5108 (3)	Co1—O1^xiv	1.9567 (5)

O1—Co1—O1ⁱ	90.807 (19)	O1ⁱ—Co1—O1^xiv	89.19 (2)
O1—Co1—O1ⁱⁱ	90.81 (3)	O1ⁱⁱ—Co1—O1^xii	89.19 (2)
O1—Co1—O1^xii	180.000 (8)	O1ⁱⁱ—Co1—O1^xiii	89.19 (2)
O1—Co1—O1^xiii	89.19 (2)	O1ⁱⁱ—Co1—O1^xiv	180.00 (5)
O1—Co1—O1^xiv	89.19 (2)	O1^xii—Co1—O1^xiii	90.807 (19)
O1ⁱ—Co1—O1ⁱⁱ	90.81 (4)	O1^xii—Co1—O1^xiv	90.81 (3)
O1ⁱ—Co1—O1^xii	89.19 (2)	O1^xiii—Co1—O1^xiv	90.81 (4)
O1ⁱ—Co1—O1^xiii	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

Co_0.5La_0.65O₃Sr_0.35Ti_0.5	? _exptl_crystal_density_diffrn 6.391(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 598.0
M_r = 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	2θ_min = 19.880°, 2θ_max = 99.882°, 2θ_step = 0.020°
Specimen mounting: Aluminium Sample holder

Refinement top

Refinement on I_net	3583 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.028	25 parameters
R_wp = 0.037	0 restraints
R_exp = 0.024	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.032	(Δ/σ)_max = 0.01
χ² = 5.660	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.65O₃Sr_0.35Ti_0.5	V = 349.19 (1) Å³
M_r = 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	2θ_min = 19.880°, 2θ_max = 99.882°, 2θ_step = 0.020°
Data collection mode: reflexion

Refinement top

R_p = 0.028	χ² = 5.660
R_wp = 0.037	3583 data points
R_exp = 0.024	25 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9704 (4)
La1—O1ⁱ	2.7421 (4)	La1—O1^x	2.9704 (4)
La1—O1ⁱⁱ	2.7421 (4)	La1—O1^xi	2.5248 (4)
La1—O1ⁱⁱⁱ	2.7421 (4)	Co1—O1	1.9504 (1)
La1—O1^iv	2.7421 (1)	Co1—O1ⁱ	1.9504 (5)
La1—O1^v	2.7421 (4)	Co1—O1ⁱⁱ	1.9504 (6)
La1—O1^vi	2.5248 (8)	Co1—O1^xii	1.9504 (1)
La1—O1^vii	2.9704 (8)	Co1—O1^xiii	1.9504 (5)
La1—O1^viii	2.5248 (4)	Co1—O1^xiv	1.9504 (6)

O1—Co1—O1ⁱ	90.68 (2)	O1ⁱ—Co1—O1^xiv	89.32 (2)
O1—Co1—O1ⁱⁱ	90.68 (3)	O1ⁱⁱ—Co1—O1^xii	89.32 (3)
O1—Co1—O1^xii	180.000 (9)	O1ⁱⁱ—Co1—O1^xiii	89.32 (2)
O1—Co1—O1^xiii	89.32 (3)	O1ⁱⁱ—Co1—O1^xiv	180.00 (5)
O1—Co1—O1^xiv	89.32 (3)	O1^xii—Co1—O1^xiii	90.68 (2)
O1ⁱ—Co1—O1ⁱⁱ	90.68 (5)	O1^xii—Co1—O1^xiv	90.68 (3)
O1ⁱ—Co1—O1^xii	89.32 (3)	O1^xiii—Co1—O1^xiv	90.68 (5)
O1ⁱ—Co1—O1^xiii	180.00 (5)

(LSCT80_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.6O₃Sr_0.4Ti_0.5	? _exptl_crystal_density_diffrn 6.316(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 588.1
M_r = 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	2θ_min = 0.233°, 2θ_max = 160.183°, 2θ_step = 0.050°
Data collection mode: transmission

Refinement top

Refinement on I_net	3894 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.057	24 parameters
R_wp = 0.075	0 restraints
R_exp = 0.053	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.035	(Δ/σ)_max = 0.01
χ² = 3.864	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.6O₃Sr_0.4Ti_0.5	Z = 6
M_r = 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	2θ_min = 0.233°, 2θ_max = 160.183°, 2θ_step = 0.050°
Scan method: step

Refinement top

R_p = 0.057	χ² = 3.864
R_wp = 0.075	3894 data points
R_exp = 0.053	24 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9430 (3)
La1—O1ⁱ	2.7382 (3)	La1—O1^x	2.9430 (3)
La1—O1ⁱⁱ	2.7382 (3)	La1—O1^xi	2.5425 (3)
La1—O1ⁱⁱⁱ	2.7382 (3)	Co1—O1	1.9455 (1)
La1—O1^iv	2.7382 (1)	Co1—O1ⁱ	1.9455 (4)
La1—O1^v	2.7382 (3)	Co1—O1ⁱⁱ	1.9455 (4)
La1—O1^vi	2.5425 (5)	Co1—O1^xii	1.9455 (1)
La1—O1^vii	2.9430 (5)	Co1—O1^xiii	1.9455 (4)
La1—O1^viii	2.5425 (3)	Co1—O1^xiv	1.9455 (4)

O1—Co1—O1ⁱ	90.551 (17)	O1ⁱ—Co1—O1^xiv	89.449 (16)
O1—Co1—O1ⁱⁱ	90.55 (2)	O1ⁱⁱ—Co1—O1^xii	89.449 (19)
O1—Co1—O1^xii	180.000 (6)	O1ⁱⁱ—Co1—O1^xiii	89.449 (16)
O1—Co1—O1^xiii	89.45 (2)	O1ⁱⁱ—Co1—O1^xiv	180.00 (4)
O1—Co1—O1^xiv	89.449 (19)	O1^xii—Co1—O1^xiii	90.551 (17)
O1ⁱ—Co1—O1ⁱⁱ	90.55 (4)	O1^xii—Co1—O1^xiv	90.55 (2)
O1ⁱ—Co1—O1^xii	89.45 (2)	O1^xiii—Co1—O1^xiv	90.55 (4)
O1ⁱ—Co1—O1^xiii	180.00 (3)

(LSCT90_XRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.55O₃Sr_0.45Ti_0.5	? _exptl_crystal_density_diffrn 6.253(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 583.5
M_r = 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	2θ_min = 20.066°, 2θ_max = 99.939°, 2θ_step = 0.020°
Specimen mounting: Aluminium Sample holder

Refinement top

Refinement on I_net	4047 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.029	22 parameters
R_wp = 0.039	0 restraints
R_exp = 0.025	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.062	(Δ/σ)_max = 0.01
χ² = 5.831	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.55O₃Sr_0.45Ti_0.5	V = 346.68 (1) Å³
M_r = 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	2θ_min = 20.066°, 2θ_max = 99.939°, 2θ_step = 0.020°
Data collection mode: reflexion

Refinement top

R_p = 0.029	χ² = 5.831
R_wp = 0.039	4047 data points
R_exp = 0.025	22 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9160 (3)
La1—O1ⁱ	2.7348 (3)	La1—O1^x	2.9161 (3)
La1—O1ⁱⁱ	2.7348 (4)	La1—O1^xi	2.5607 (3)
La1—O1ⁱⁱⁱ	2.7348 (4)	Co1—O1	1.9411 (1)
La1—O1^iv	2.7348 (1)	Co1—O1ⁱ	1.9411 (4)
La1—O1^v	2.7348 (3)	Co1—O1ⁱⁱ	1.9411 (5)
La1—O1^vi	2.5607 (7)	Co1—O1^xii	1.9411 (1)
La1—O1^vii	2.9161 (7)	Co1—O1^xiii	1.9411 (4)
La1—O1^viii	2.5607 (3)	Co1—O1^xiv	1.9411 (5)

O1—Co1—O1ⁱ	90.44 (2)	O1ⁱ—Co1—O1^xiv	89.56 (2)
O1—Co1—O1ⁱⁱ	90.44 (3)	O1ⁱⁱ—Co1—O1^xii	89.56 (2)
O1—Co1—O1^xii	180.000 (6)	O1ⁱⁱ—Co1—O1^xiii	89.56 (2)
O1—Co1—O1^xiii	89.56 (2)	O1ⁱⁱ—Co1—O1^xiv	180.00 (5)
O1—Co1—O1^xiv	89.56 (2)	O1^xii—Co1—O1^xiii	90.44 (2)
O1ⁱ—Co1—O1ⁱⁱ	90.44 (4)	O1^xii—Co1—O1^xiv	90.44 (3)
O1ⁱ—Co1—O1^xii	89.56 (2)	O1^xiii—Co1—O1^xiv	90.44 (4)
O1ⁱ—Co1—O1^xiii	180.00 (4)

(LSCT100_SXRD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.5O₃Sr_0.5Ti_0.5	? _exptl_crystal_density_diffrn 6.219(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 580.0
M_r = 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	2θ_min = 8.038°, 2θ_max = 46.978°, 2θ_step = 0.010°
Data collection mode: transmission

Refinement top

Refinement on I_net	3895 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.056	26 parameters
R_wp = 0.076	0 restraints
R_exp = 0.049	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.067	(Δ/σ)_max = 0.01
χ² = 5.833	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.5O₃Sr_0.5Ti_0.5	Z = 6
M_r = 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	2θ_min = 8.038°, 2θ_max = 46.978°, 2θ_step = 0.010°
Scan method: step

Refinement top

R_p = 0.056	χ² = 5.833
R_wp = 0.076	3895 data points
R_exp = 0.049	26 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.8988 (5)
La1—O1ⁱ	2.7331 (4)	La1—O1^x	2.8988 (4)
La1—O1ⁱⁱ	2.7331 (5)	La1—O1^xi	2.5725 (4)
La1—O1ⁱⁱⁱ	2.7331 (5)	Co1—O1	1.9386 (1)
La1—O1^iv	2.7331 (1)	Co1—O1ⁱ	1.9386 (6)
La1—O1^v	2.7331 (4)	Co1—O1ⁱⁱ	1.9386 (7)
La1—O1^vi	2.5725 (9)	Co1—O1^xii	1.9386 (1)
La1—O1^vii	2.8988 (9)	Co1—O1^xiii	1.9386 (6)
La1—O1^viii	2.5725 (4)	Co1—O1^xiv	1.9386 (7)

O1—Co1—O1ⁱ	90.36 (3)	O1ⁱ—Co1—O1^xiv	89.64 (3)
O1—Co1—O1ⁱⁱ	90.36 (4)	O1ⁱⁱ—Co1—O1^xii	89.64 (3)
O1—Co1—O1^xii	180.000 (10)	O1ⁱⁱ—Co1—O1^xiii	89.64 (3)
O1—Co1—O1^xiii	89.64 (3)	O1ⁱⁱ—Co1—O1^xiv	180.00 (6)
O1—Co1—O1^xiv	89.64 (3)	O1^xii—Co1—O1^xiii	90.36 (3)
O1ⁱ—Co1—O1ⁱⁱ	90.36 (6)	O1^xii—Co1—O1^xiv	90.36 (4)
O1ⁱ—Co1—O1^xii	89.64 (3)	O1^xiii—Co1—O1^xiv	90.36 (6)
O1ⁱ—Co1—O1^xiii	180.00 (5)

(LSCT60_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.7O₃Sr_0.3Ti_0.5	? _exptl_crystal_density_diffrn 6.360(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 100.9
M_r = 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	2θ_min = 0.313°, 2θ_max = 160.224°, 2θ_step = 0.050°
Specimen mounting: 'vanadium can'

Refinement top

Refinement on I_net	4095 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.042	24 parameters
R_wp = 0.055	0 restraints
R_exp = 0.027	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.023	(Δ/σ)_max = 0.01
χ² = 16.441	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.7O₃Sr_0.3Ti_0.5	Z = 6
M_r = 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'	2θ_min = 0.313°, 2θ_max = 160.224°, 2θ_step = 0.050°
Data collection mode: transmission

Refinement top

R_p = 0.042	χ² = 16.441
R_wp = 0.055	4095 data points
R_exp = 0.027	24 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9982 (3)
La1—O1ⁱ	2.7478 (3)	La1—O1^x	2.9982 (3)
La1—O1ⁱⁱ	2.7478 (4)	La1—O1^xi	2.5107 (3)
La1—O1ⁱⁱⁱ	2.7478 (4)	Co1—O1	1.9567 (1)
La1—O1^iv	2.7478 (1)	Co1—O1ⁱ	1.9567 (4)
La1—O1^v	2.7478 (3)	Co1—O1ⁱⁱ	1.9567 (5)
La1—O1^vi	2.5107 (7)	Co1—O1^xii	1.9567 (1)
La1—O1^vii	2.9982 (7)	Co1—O1^xiii	1.9567 (4)
La1—O1^viii	2.5108 (3)	Co1—O1^xiv	1.9567 (5)

O1—Co1—O1ⁱ	90.807 (19)	O1ⁱ—Co1—O1^xiv	89.19 (2)
O1—Co1—O1ⁱⁱ	90.81 (3)	O1ⁱⁱ—Co1—O1^xii	89.19 (2)
O1—Co1—O1^xii	180.000 (8)	O1ⁱⁱ—Co1—O1^xiii	89.19 (2)
O1—Co1—O1^xiii	89.19 (2)	O1ⁱⁱ—Co1—O1^xiv	180.00 (5)
O1—Co1—O1^xiv	89.19 (2)	O1^xii—Co1—O1^xiii	90.807 (19)
O1ⁱ—Co1—O1ⁱⁱ	90.81 (4)	O1^xii—Co1—O1^xiv	90.81 (3)
O1ⁱ—Co1—O1^xii	89.19 (2)	O1^xiii—Co1—O1^xiv	90.81 (4)
O1ⁱ—Co1—O1^xiii	180.00 (4)

(LSCT70_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.65O₃Sr_0.35Ti_0.5	? _exptl_crystal_density_diffrn 6.391(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 100.9
M_r = 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	2θ_min = 0.332°, 2θ_max = 160.243°, 2θ_step = 0.050°
Specimen mounting: 'vanadium can'

Refinement top

Refinement on I_net	4095 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.035	25 parameters
R_wp = 0.044	0 restraints
R_exp = 0.030	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.022	(Δ/σ)_max = 0.01
χ² = 4.885	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.65O₃Sr_0.35Ti_0.5	Z = 6
M_r = 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'	2θ_min = 0.332°, 2θ_max = 160.243°, 2θ_step = 0.050°
Data collection mode: transmission

Refinement top

R_p = 0.035	χ² = 4.885
R_wp = 0.044	4095 data points
R_exp = 0.030	25 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9704 (4)
La1—O1ⁱ	2.7421 (4)	La1—O1^x	2.9704 (4)
La1—O1ⁱⁱ	2.7421 (4)	La1—O1^xi	2.5248 (4)
La1—O1ⁱⁱⁱ	2.7421 (4)	Co1—O1	1.9504 (1)
La1—O1^iv	2.7421 (1)	Co1—O1ⁱ	1.9504 (5)
La1—O1^v	2.7421 (4)	Co1—O1ⁱⁱ	1.9504 (6)
La1—O1^vi	2.5248 (8)	Co1—O1^xii	1.9504 (1)
La1—O1^vii	2.9704 (8)	Co1—O1^xiii	1.9504 (5)
La1—O1^viii	2.5248 (4)	Co1—O1^xiv	1.9504 (6)

O1—Co1—O1ⁱ	90.68 (2)	O1ⁱ—Co1—O1^xiv	89.32 (2)
O1—Co1—O1ⁱⁱ	90.68 (3)	O1ⁱⁱ—Co1—O1^xii	89.32 (3)
O1—Co1—O1^xii	180.000 (9)	O1ⁱⁱ—Co1—O1^xiii	89.32 (2)
O1—Co1—O1^xiii	89.32 (3)	O1ⁱⁱ—Co1—O1^xiv	180.00 (5)
O1—Co1—O1^xiv	89.32 (3)	O1^xii—Co1—O1^xiii	90.68 (2)
O1ⁱ—Co1—O1ⁱⁱ	90.68 (5)	O1^xii—Co1—O1^xiv	90.68 (3)
O1ⁱ—Co1—O1^xii	89.32 (3)	O1^xiii—Co1—O1^xiv	90.68 (5)
O1ⁱ—Co1—O1^xiii	180.00 (5)

(LSCT80_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.6O₃Sr_0.4Ti_0.5	? _exptl_crystal_density_diffrn 6.316(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 100.9
M_r = 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	2θ_min = 0.233°, 2θ_max = 160.183°, 2θ_step = 0.050°
Specimen mounting: 'vanadium can'

Refinement top

Refinement on I_net	4095 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.039	24 parameters
R_wp = 0.051	0 restraints
R_exp = 0.028	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.020	(Δ/σ)_max = 0.01
χ² = 11.616	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.6O₃Sr_0.4Ti_0.5	Z = 6
M_r = 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'	2θ_min = 0.233°, 2θ_max = 160.183°, 2θ_step = 0.050°
Data collection mode: transmission

Refinement top

R_p = 0.039	χ² = 11.616
R_wp = 0.051	4095 data points
R_exp = 0.028	24 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9430 (3)
La1—O1ⁱ	2.7382 (3)	La1—O1^x	2.9430 (3)
La1—O1ⁱⁱ	2.7382 (3)	La1—O1^xi	2.5425 (3)
La1—O1ⁱⁱⁱ	2.7382 (3)	Co1—O1	1.9455 (1)
La1—O1^iv	2.7382 (1)	Co1—O1ⁱ	1.9455 (4)
La1—O1^v	2.7382 (3)	Co1—O1ⁱⁱ	1.9455 (4)
La1—O1^vi	2.5425 (5)	Co1—O1^xii	1.9455 (1)
La1—O1^vii	2.9430 (5)	Co1—O1^xiii	1.9455 (4)
La1—O1^viii	2.5425 (3)	Co1—O1^xiv	1.9455 (4)

O1—Co1—O1ⁱ	90.551 (17)	O1ⁱ—Co1—O1^xiv	89.449 (16)
O1—Co1—O1ⁱⁱ	90.55 (2)	O1ⁱⁱ—Co1—O1^xii	89.449 (19)
O1—Co1—O1^xii	180.000 (6)	O1ⁱⁱ—Co1—O1^xiii	89.449 (16)
O1—Co1—O1^xiii	89.45 (2)	O1ⁱⁱ—Co1—O1^xiv	180.00 (4)
O1—Co1—O1^xiv	89.449 (19)	O1^xii—Co1—O1^xiii	90.551 (17)
O1ⁱ—Co1—O1ⁱⁱ	90.55 (4)	O1^xii—Co1—O1^xiv	90.55 (2)
O1ⁱ—Co1—O1^xii	89.45 (2)	O1^xiii—Co1—O1^xiv	90.55 (4)
O1ⁱ—Co1—O1^xiii	180.00 (3)

(LSCT90_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.55O₃Sr_0.45Ti_0.5	? _exptl_crystal_density_diffrn 6.253(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 100.9
M_r = 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	2θ_min = 0.222°, 2θ_max = 160.172°, 2θ_step = 0.050°
Specimen mounting: 'vanadium can'

Refinement top

Refinement on I_net	4095 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.040	22 parameters
R_wp = 0.052	0 restraints
R_exp = 0.028	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.020	(Δ/σ)_max = 0.01
χ² = 12.561	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.55O₃Sr_0.45Ti_0.5	Z = 6
M_r = 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'	2θ_min = 0.222°, 2θ_max = 160.172°, 2θ_step = 0.050°
Data collection mode: transmission

Refinement top

R_p = 0.040	χ² = 12.561
R_wp = 0.052	4095 data points
R_exp = 0.028	22 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.9160 (3)
La1—O1ⁱ	2.7348 (3)	La1—O1^x	2.9161 (3)
La1—O1ⁱⁱ	2.7348 (4)	La1—O1^xi	2.5607 (3)
La1—O1ⁱⁱⁱ	2.7348 (4)	Co1—O1	1.9411 (1)
La1—O1^iv	2.7348 (1)	Co1—O1ⁱ	1.9411 (4)
La1—O1^v	2.7348 (3)	Co1—O1ⁱⁱ	1.9411 (5)
La1—O1^vi	2.5607 (7)	Co1—O1^xii	1.9411 (1)
La1—O1^vii	2.9161 (7)	Co1—O1^xiii	1.9411 (4)
La1—O1^viii	2.5607 (3)	Co1—O1^xiv	1.9411 (5)

O1—Co1—O1ⁱ	90.44 (2)	O1ⁱ—Co1—O1^xiv	89.56 (2)
O1—Co1—O1ⁱⁱ	90.44 (3)	O1ⁱⁱ—Co1—O1^xii	89.56 (2)
O1—Co1—O1^xii	180.000 (6)	O1ⁱⁱ—Co1—O1^xiii	89.56 (2)
O1—Co1—O1^xiii	89.56 (2)	O1ⁱⁱ—Co1—O1^xiv	180.00 (5)
O1—Co1—O1^xiv	89.56 (2)	O1^xii—Co1—O1^xiii	90.44 (2)
O1ⁱ—Co1—O1ⁱⁱ	90.44 (4)	O1^xii—Co1—O1^xiv	90.44 (3)
O1ⁱ—Co1—O1^xii	89.56 (2)	O1^xiii—Co1—O1^xiv	90.44 (4)
O1ⁱ—Co1—O1^xiii	180.00 (4)

(LSCT100_NPD) Lanthanum Strontium Cobalt(II) Titanium(IV) oxide top

Crystal data top

Co_0.5La_0.5O₃Sr_0.5Ti_0.5	? _exptl_crystal_density_diffrn 6.219(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 100.9
M_r = 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	2θ_min = 0.291°, 2θ_max = 160.202°, 2θ_step = 0.050°
Specimen mounting: 'vanadium can'

Refinement top

Refinement on I_net	4095 data points
Least-squares matrix: full with fixed elements per cycle	Profile function: pseudo-Voigt
R_p = 0.039	26 parameters
R_wp = 0.049	0 restraints
R_exp = 0.033	Weighting scheme based on measured s.u.'s 1/[Y_i + σ(Y_i)]
R_Bragg = 0.015	(Δ/σ)_max = 0.01
χ² = 4.619	Background function: Set of experimental background points

Crystal data top

Co_0.5La_0.5O₃Sr_0.5Ti_0.5	Z = 6
M_r = 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'	2θ_min = 0.291°, 2θ_max = 160.202°, 2θ_step = 0.050°
Data collection mode: transmission

Refinement top

R_p = 0.039	χ² = 4.619
R_wp = 0.049	4095 data points
R_exp = 0.033	26 parameters
R_Bragg = 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	U_iso*/U_eq	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—O1^ix	2.8988 (5)
La1—O1ⁱ	2.7331 (4)	La1—O1^x	2.8988 (4)
La1—O1ⁱⁱ	2.7331 (5)	La1—O1^xi	2.5725 (4)
La1—O1ⁱⁱⁱ	2.7331 (5)	Co1—O1	1.9386 (1)
La1—O1^iv	2.7331 (1)	Co1—O1ⁱ	1.9386 (6)
La1—O1^v	2.7331 (4)	Co1—O1ⁱⁱ	1.9386 (7)
La1—O1^vi	2.5725 (9)	Co1—O1^xii	1.9386 (1)
La1—O1^vii	2.8988 (9)	Co1—O1^xiii	1.9386 (6)
La1—O1^viii	2.5725 (4)	Co1—O1^xiv	1.9386 (7)

O1—Co1—O1ⁱ	90.36 (3)	O1ⁱ—Co1—O1^xiv	89.64 (3)
O1—Co1—O1ⁱⁱ	90.36 (4)	O1ⁱⁱ—Co1—O1^xii	89.64 (3)
O1—Co1—O1^xii	180.000 (10)	O1ⁱⁱ—Co1—O1^xiii	89.64 (3)
O1—Co1—O1^xiii	89.64 (3)	O1ⁱⁱ—Co1—O1^xiv	180.00 (6)
O1—Co1—O1^xiv	89.64 (3)	O1^xii—Co1—O1^xiii	90.36 (3)
O1ⁱ—Co1—O1ⁱⁱ	90.36 (6)	O1^xii—Co1—O1^xiv	90.36 (4)
O1ⁱ—Co1—O1^xii	89.64 (3)	O1^xiii—Co1—O1^xiv	90.36 (6)
O1ⁱ—Co1—O1^xiii	180.00 (5)

Experimental details

	(LSCT60_SXRD)	(LSCT70_SXRD)	(LSCT80_SXRD)	(LSCT90_XRD)
Crystal data
Chemical formula	Co_0.5La_0.7O₃Sr_0.3Ti_0.5	Co_0.5La_0.65O₃Sr_0.35Ti_0.5	Co_0.5La_0.6O₃Sr_0.4Ti_0.5	Co_0.5La_0.55O₃Sr_0.45Ti_0.5
M_r	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 (°)	2θ_min = 6.044 2θ_max = 46.984 2θ_step = 0.010	2θ_min = 19.880 2θ_max = 99.882 2θ_step = 0.020	2θ_min = 0.233 2θ_max = 160.183 2θ_step = 0.050	2θ_min = 20.066 2θ_max = 99.939 2θ_step = 0.020

Refinement
R factors and goodness of fit	R_p = 0.070, R_wp = 0.093, R_exp = 0.058, R_Bragg = 0.042, χ² = 6.299	R_p = 0.028, R_wp = 0.037, R_exp = 0.024, R_Bragg = 0.032, χ² = 5.660	R_p = 0.057, R_wp = 0.075, R_exp = 0.053, R_Bragg = 0.035, χ² = 3.864	R_p = 0.029, R_wp = 0.039, R_exp = 0.025, R_Bragg = 0.062, χ² = 5.831
No. of parameters	24	25	24	22

	(LSCT100_SXRD)	(LSCT60_NPD)	(LSCT70_NPD)	(LSCT80_NPD)
Crystal data
Chemical formula	Co_0.5La_0.5O₃Sr_0.5Ti_0.5	Co_0.5La_0.7O₃Sr_0.3Ti_0.5	Co_0.5La_0.65O₃Sr_0.35Ti_0.5	Co_0.5La_0.6O₃Sr_0.4Ti_0.5
M_r	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 (°)	2θ_min = 8.038 2θ_max = 46.978 2θ_step = 0.010	2θ_min = 0.313 2θ_max = 160.224 2θ_step = 0.050	2θ_min = 0.332 2θ_max = 160.243 2θ_step = 0.050	2θ_min = 0.233 2θ_max = 160.183 2θ_step = 0.050

Refinement
R factors and goodness of fit	R_p = 0.056, R_wp = 0.076, R_exp = 0.049, R_Bragg = 0.067, χ² = 5.833	R_p = 0.042, R_wp = 0.055, R_exp = 0.027, R_Bragg = 0.023, χ² = 16.441	R_p = 0.035, R_wp = 0.044, R_exp = 0.030, R_Bragg = 0.022, χ² = 4.885	R_p = 0.039, R_wp = 0.051, R_exp = 0.028, R_Bragg = 0.020, χ² = 11.616
No. of parameters	26	24	25	24

	(LSCT90_NPD)	(LSCT100_NPD)
Crystal data
Chemical formula	Co_0.5La_0.55O₃Sr_0.45Ti_0.5	Co_0.5La_0.5O₃Sr_0.5Ti_0.5
M_r	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 (°)	2θ_min = 0.222 2θ_max = 160.172 2θ_step = 0.050	2θ_min = 0.291 2θ_max = 160.202 2θ_step = 0.050

Refinement
R factors and goodness of fit	R_p = 0.040, R_wp = 0.052, R_exp = 0.028, R_Bragg = 0.020, χ² = 12.561	R_p = 0.039, R_wp = 0.049, R_exp = 0.033, R_Bragg = 0.015, χ² = 4.619
No. of parameters	22	26

Computer programs: FULLPROF.

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