Materials Data on CsCaH3 by Materials Project

Abstract

CsCaH3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to twelve H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with eight equivalent CaH6 octahedra. There are a spread of Cs–H bond distances ranging from 3.24–3.30 Å. Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six equivalent CaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–H bond lengths are 2.31 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.