Electron Density in YTiO3

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

Research output: Contribution to journalArticle

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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
Publication statusPublished - Oct 1 1997
Externally publishedYes

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Carrier concentration
Electrons
Temperature
yttrium compounds
room temperature
Yttrium compounds
polyhedrons
Yttrium
Atoms
atoms
electron scattering
symmetry
radiation
Radiation
Crystals
crystals

ASJC Scopus subject areas

  • Structural Biology
  • Condensed Matter Physics

Cite this

Hester, J. R., Tomimoto, K., Noma, H., Okamura, F. P., & Akimitsu, J. (1997). Electron Density in YTiO3 Acta Crystallographica Section B: Structural Science, 53(5), 739-744.

Electron Density in YTiO3 . / Hester, J. R.; Tomimoto, K.; Noma, H.; Okamura, F. P.; Akimitsu, Jun.

In: Acta Crystallographica Section B: Structural Science, Vol. 53, No. 5, 01.10.1997, p. 739-744.

Research output: Contribution to journalArticle

Hester, JR, Tomimoto, K, Noma, H, Okamura, FP & Akimitsu, J 1997, 'Electron Density in YTiO3 ', Acta Crystallographica Section B: Structural Science, vol. 53, no. 5, pp. 739-744.
Hester JR, Tomimoto K, Noma H, Okamura FP, Akimitsu J. Electron Density in YTiO3 Acta Crystallographica Section B: Structural Science. 1997 Oct 1;53(5):739-744.
Hester, J. R. ; Tomimoto, K. ; Noma, H. ; Okamura, F. P. ; Akimitsu, Jun. / Electron Density in YTiO3 In: Acta Crystallographica Section B: Structural Science. 1997 ; Vol. 53, No. 5. pp. 739-744.
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