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DOE OSTI · 1707446

Materials Data on ZrTlO3 by Materials Project

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Abstract

ZrTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Tl–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent Zr3+ and four equivalent Tl3+ atoms.

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36 MATERIALS SCIENCEcrystal structureO-Tl-ZrZrTlO3

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2020-05-03. Materials Data on ZrTlO3 by Materials Project. https://doi.org/10.17188/1707446

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