Electronic structure and chemical bonding in oxygen conductors β-Bi4V2O11 and γ-Bi4V2O11

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Electronic structure and chemical bonding in oxygen conductors β-Bi4V2O11 and γ-Bi4V2O11. / Zainullina, V. m.; Zhukovskii, V. m.; Buyanova, E. s. и др.
в: Russian Journal of Inorganic Chemistry, Том 52, № 2, 01.02.2007, стр. 225-232.

Результаты исследований: Вклад в журнал › Статья › Рецензирование

BibTeX

@article{f5440a31648d4db4a2b84acdbfb8f4ee,

title = "Electronic structure and chemical bonding in oxygen conductors β-Bi4V2O11 and γ-Bi4V2O11",

abstract = "Ab initio calculations of the electron density are fulfilled for bismuth vanadate polymorphs: β-Bi4V2O11 and γ-Bi4V2O11. A semiconductor-type spectrum is obtained for both phases. The calculated bandgap value decreases in the direction from the β to γ phase. Chemical bond analysis shows an increase in the strength of covalent interactions in the series of Bi-V, Bi-O, and V-O bonds. The V-O bond strength in β-Bi4V2O 11 is appreciably higher than in the γ phase. The relatively weak binding of oxygen in the tetragonal structure of γ-Bi 4V2O11 confirms the possibility of easier oxygen transport in the γ phase than in the β phase. The stability of the bismuth vanadate polymorphs and the oxygen-disorder features in the γ-Bi4V2O11 structure are discussed using the results of calculation of the total energies of the phases. Bond overlap population analysis explains the existence of the homogeneous range and the feasibility of doping β-Bi4V2O11 and γ-Bi4V2O11. The possibility of using four-and five-charged d cations as stabilizers of the crystal structure of bismuth vanadates is discussed.",

author = "Zainullina, {V. m.} and Zhukovskii, {V. m.} and Buyanova, {E. s.} and Emel{\textquoteright}yanova, {Yu. v.}",

note = "This work was supported by the CRDF (project nos. EK-005-XI, EK-005-X2), the Ministry of Education and Sciences of the Russian Federation (project nos. Y2-E-05-17, A04-2.11-985, 49135, Ur.05.01.439b), the Russian Foundation for Basic Research (project nos. 06-03-32378-a, 05–03–32259) and the Program for Support of Leading Scientific Schools (grant no. NSh-8380.2006.3). Zainullina V.M. acknowledges the support from the National Science Foundation.",

year = "2007",

month = feb,

day = "1",

doi = "10.1134/S0036023607020143",

language = "English",

volume = "52",

pages = "225--232",

journal = "Russian Journal of Inorganic Chemistry",

issn = "0036-0236",

publisher = "Pleiades Publishing",

number = "2",

}

RIS

TY - JOUR

T1 - Electronic structure and chemical bonding in oxygen conductors β-Bi4V2O11 and γ-Bi4V2O11

AU - Zainullina, V. m.

AU - Zhukovskii, V. m.

AU - Buyanova, E. s.

AU - Emel’yanova, Yu. v.

N1 - This work was supported by the CRDF (project nos. EK-005-XI, EK-005-X2), the Ministry of Education and Sciences of the Russian Federation (project nos. Y2-E-05-17, A04-2.11-985, 49135, Ur.05.01.439b), the Russian Foundation for Basic Research (project nos. 06-03-32378-a, 05–03–32259) and the Program for Support of Leading Scientific Schools (grant no. NSh-8380.2006.3). Zainullina V.M. acknowledges the support from the National Science Foundation.

PY - 2007/2/1

Y1 - 2007/2/1

N2 - Ab initio calculations of the electron density are fulfilled for bismuth vanadate polymorphs: β-Bi4V2O11 and γ-Bi4V2O11. A semiconductor-type spectrum is obtained for both phases. The calculated bandgap value decreases in the direction from the β to γ phase. Chemical bond analysis shows an increase in the strength of covalent interactions in the series of Bi-V, Bi-O, and V-O bonds. The V-O bond strength in β-Bi4V2O 11 is appreciably higher than in the γ phase. The relatively weak binding of oxygen in the tetragonal structure of γ-Bi 4V2O11 confirms the possibility of easier oxygen transport in the γ phase than in the β phase. The stability of the bismuth vanadate polymorphs and the oxygen-disorder features in the γ-Bi4V2O11 structure are discussed using the results of calculation of the total energies of the phases. Bond overlap population analysis explains the existence of the homogeneous range and the feasibility of doping β-Bi4V2O11 and γ-Bi4V2O11. The possibility of using four-and five-charged d cations as stabilizers of the crystal structure of bismuth vanadates is discussed.

AB - Ab initio calculations of the electron density are fulfilled for bismuth vanadate polymorphs: β-Bi4V2O11 and γ-Bi4V2O11. A semiconductor-type spectrum is obtained for both phases. The calculated bandgap value decreases in the direction from the β to γ phase. Chemical bond analysis shows an increase in the strength of covalent interactions in the series of Bi-V, Bi-O, and V-O bonds. The V-O bond strength in β-Bi4V2O 11 is appreciably higher than in the γ phase. The relatively weak binding of oxygen in the tetragonal structure of γ-Bi 4V2O11 confirms the possibility of easier oxygen transport in the γ phase than in the β phase. The stability of the bismuth vanadate polymorphs and the oxygen-disorder features in the γ-Bi4V2O11 structure are discussed using the results of calculation of the total energies of the phases. Bond overlap population analysis explains the existence of the homogeneous range and the feasibility of doping β-Bi4V2O11 and γ-Bi4V2O11. The possibility of using four-and five-charged d cations as stabilizers of the crystal structure of bismuth vanadates is discussed.

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UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=33947234823

U2 - 10.1134/S0036023607020143

DO - 10.1134/S0036023607020143

M3 - Article

VL - 52

SP - 225

EP - 232

JO - Russian Journal of Inorganic Chemistry

JF - Russian Journal of Inorganic Chemistry

SN - 0036-0236

IS - 2

ER -

ID: 41115453