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DOE OSTI · 1721986

Materials Data on CsCaCl3 by Materials Project

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Abstract

CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-Cl-Cscrystal structureCsCaCl3

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2020-05-03. Materials Data on CsCaCl3 by Materials Project. https://doi.org/10.17188/1721986

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