Materials Data on CsSrBr3 by Materials Project

Abstract

CsSrBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SrBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.17–4.38 Å. Sr2+ is bonded to six Br1- atoms to form SrBr6 octahedra that share corners with six equivalent SrBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (3.02 Å) and one longer (3.03 Å) Sr–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.