Yttrium barium heptaoxocobaltate YBaCo4O7+δ: Refinement of the structure and determination of the composition

Podberezskaya, N. V.; Смоленцев, А. И.; Козеева, Л. П.; Kameneva, M. Yu.; Лавров, А. Н.

doi:10.1134/s1063774513040147

Cited by 5 publications

(7 citation statements)

References 14 publications

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“…This circumstance significantly affects the behavior of crystals during their saturation with oxygen. Pure YBaCo 4 O 7 crystals were obtained by flux crystallization using zirconia crucibles [14]. The growth conditions in ZrO 2 crucibles were similar to those used for growth in alundum crucibles [13]: the molar component ratio in the initial mixture was 0.017Y 2 O 3 -0.637BaСO 3 -0.346Co 3 O; the temperature-time mode was as follows: heating to 1260°С (50°С/h), isothermal exposure for 3 h at this temperature, rapid (200°С/h) cooling to 1210°С, 1-h exposure, slow (0.5°С/h) cooling to 1180°С, and quenching from 900°С.…”

Section: Methodsmentioning

confidence: 99%

“…1a). Characterization by a complex of methods [14] showed that the grown pure crystals had a hexagonal structure (a = 6.3058(4) Å, (4); no impurities of other elements were found).…”

Section: Methodsmentioning

confidence: 99%

“…In contrast to [8], our initial purpose was to study crystals rather than ceramics. In this paper we report the results of structure refinement based on X-ray diffraction (XRD) analysis for crystals saturated with oxygen to the YBaCo 4 O 8.4 composition and compare these results with the corresponding data for crystals of the initial YBaCo 4 O 7 compound [2,14].…”

Section: Structure Of Inorganic Compoundsmentioning

confidence: 99%

“…Valldor [1] was the first to study the physical properties and determine the crystal structure of cobaltates belonging to the R-Ba-Co-O system (R is a rare earth element or Y) with the element ratio Y : Ba : Co : O = 1 : 1 : 4 : (7 + x) [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. RBaCo 4 O 7 + x (R114) compounds continue to attract much attention due to the unusualness and great variety of their physical properties (ferro-and antiferromagnetism, catalytic activity, etc.).…”

Section: Introductionmentioning

confidence: 99%

“…Thus, this structure can also be considered wurtzite-like and two-packet, because layers in a packet, as well as packets with respect to each other, obey the two-layer closest packing law. The single-crystal structure was determined for R = Y [2,13,14], Dy [2], Ho [2], and Lu [2,3].…”

Section: Introductionmentioning

confidence: 99%

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Orthorhombic YBaCo4O8.4 crystals as a result of saturation of hexagonal YBaCo4O7 crystals with oxygen

et al. 2015

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Hexagonal YBaCo 4 O 7 crystals (sp. gr. P6 3 mc, a h = 6.3058(4) Å, c h = 10.2442(7) Å, Z = 2) are saturated with oxygen to the YBaCo 4 O 8.4 composition and studied by X-ray diffraction (XRD) analysis. The saturation is completed by a structural first-order phase transition to orthorhombic crystals (sp. gr. Pbc2 1 , a o = 31.8419(2) Å, b o = 10.9239(5) Å, c o = 10.0960(5) Å, Z = 20). The connection of two lattices is expressed in terms of the action of matrix (500/120/001) on the hexagonal basis. Five structural fragments of the same type but with different degrees of order alternate along the long axis of the oxygen-saturated orthorhombic structure. The XRD data on single crystals differ from the results obtained by other researchers on ceramic samples; possible causes of these differences are discussed.

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Section: Methodsmentioning

confidence: 99%

“…1a). Characterization by a complex of methods [14] showed that the grown pure crystals had a hexagonal structure (a = 6.3058(4) Å, (4); no impurities of other elements were found).…”

Section: Methodsmentioning

confidence: 99%

Section: Structure Of Inorganic Compoundsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Orthorhombic YBaCo4O8.4 crystals as a result of saturation of hexagonal YBaCo4O7 crystals with oxygen

et al. 2015

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Quantum modelling of magnetism in strongly correlated materials: Evaluating constrained DFT and the Hubbard model for Y114

Tantardini,

Fazylbekova,

Levchenko

et al. 2025

Computational Materials Science

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Crystal structure resolution of an insulator due to the cooperative Jahn–Teller effect through Bader's theory: the challenging case of cobaltite oxide Y114

Tantardini

Benassi

2018

Dalton Trans.

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Cobaltite YBaCo4O7, abbreviated as Y114, is one of the most thoroughly investigated perovskites, owing largely to its interesting magnetic properties. Y114 is an insulator as a result of the cooperative Jahn-Teller effect, where one electron jumps quickly from one cobalt site to another, making it impossible to experimentally assign the correct oxidation state for each of the two cobalt sites. The present study solved the ambiguity by means of state-of-the-art DFT calculations. The two cobalt sites were differentiated through an analysis of charge density within the framework of the quantum theory of atoms in molecules.

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Yttrium barium heptaoxocobaltate YBaCo4O7+δ: Refinement of the structure and determination of the composition

Cited by 5 publications

References 14 publications

Orthorhombic YBaCo4O8.4 crystals as a result of saturation of hexagonal YBaCo4O7 crystals with oxygen

Orthorhombic YBaCo4O8.4 crystals as a result of saturation of hexagonal YBaCo4O7 crystals with oxygen

Quantum modelling of magnetism in strongly correlated materials: Evaluating constrained DFT and the Hubbard model for Y114

Crystal structure resolution of an insulator due to the cooperative Jahn–Teller effect through Bader's theory: the challenging case of cobaltite oxide Y114

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