В 58 Влияние двухзарядных катионов на структурные параметры, фазовые переходы и электропроводность кислородных проводников на основе LaGaO3 = The Effect of Divalent Cations on the Structural Parameters, Phase Transitions, and Electrical Conductivity of Oxygen Conductors Based on LaGaO3 / И. А. Леонидов, И. В. Бакланова, Л. А. Переляева, О. Н. Леонидова, Р. Ф. Самигуллина, В. Л. Кожевников // Доклады Академии наук. - 2009. - Т. 427, № 6. - С. 785-789 : граф. - Библиогр.: с. 789 (10 назв.) . - ISSN 0869-5652 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ХИМИЯ -- КАТИОНЫ ДВУХЗАРЯДНЫЕ -- КИСЛОРОДНЫЕ ПРОВОДНИКИ (СТРУКТУРНЫЕ ПАРАМЕТРЫ) -- КИСЛОРОДНЫЕ ПРОВОДНИКИ (ЭЛЕКТРОПРОВОДИМОСТЬ) \\\\Cserver\\dist\\НБО\\Статьи для БД трудов\\SPRINGER\\Doklady Chemistry, 2009, Volume 427, Number 2, Pages 194-198.pdf |
E 43 Electronic Structure and Chemical Bonding in Oxygen Conductors β-Bi4V2O11 and γ-Bi4V2O11 / V. M. Zainullina, V. M. Zhukovskii, E. S. Buyanova, Yu. V. Emel’yanova // Russian Journal of Inorganic Chemistry. - 2007. - Vol. 52, № 2. - P225-232 : il. - Bibliogr. : p. 232 (14 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КИСЛОРОДНЫЕ ПРОВОДНИКИ (СТРУКТУРНЫЕ ПАРАМЕТРЫ) -- ВАНАДАТ ВИСМУТА Аннотация: 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-Bi4V2O11 is appreciably higher than in the γ phase. The relatively weak binding of oxygen in the tetragonal structure of γ-Bi4V2O11 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 Полный текст |