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DOE OSTI · 1662999

Materials Data on CsTlO3 by Materials Project

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Abstract

CsTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Cs–O bond lengths are 3.21 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.27 Å. O is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEcrystal structureCs-O-TlCsTlO3

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2020-05-04. Materials Data on CsTlO3 by Materials Project. https://doi.org/10.17188/1662999

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