Electron Density in YTiO3

J. R. Hester, K. Tomimoto, H. Noma, F. P. Okamura, J. Akimitsu

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29 Citations (Scopus)

Abstract

Accurate electron density analyses have been performed on the title compound, yttrium titanate, at room and low temperature using WKα radiation. Room- and low-temperature Δρ maps are generally consistent. Difference electron densities near the two symmetrically independent O atoms differ markedly. These observations may have significance for understanding the role of the O atom in mediating d-electron interactions between neighbouring Ti coordination polyhedra. Features having lower symmetry than that of the approximately octahedral local environment are observed within the Ti coordination octahedron. Crystal data at room temperature: YTiO3, Mr = 184.79, T = 293 K, Pnma, a = 5.6901(4), b = 7.6130(7), c = 5.3381(6) Å, V = 231.24(4)Å3, Z = 4, Dx = 5.308 Mg m3, μ(WKα) = 1.02mm-1, R = 0.024, wR = 0.017, S = 1.64(2) for 2996 independent reflections. Low temperature: T = 127K, Pnma, a = 5690(4), b = 7.583(6), c = 5.318(5)Å, V = 229.5(3)Å3, Dx = 5.35Mgm3, μ(WKα) = 1.02mm-1, R = 0.021, wR = 0.015, S = 1.80(2) for 2968 independent reflections.

Original languageEnglish
Pages (from-to)739-744
Number of pages6
JournalActa Crystallographica Section B: Structural Science
Volume53
Issue number5
DOIs
Publication statusPublished - Oct 1 1997
Externally publishedYes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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