Materials Data on CsTmBr3 by Materials Project

Abstract

CsTmBr3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TmBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.81–4.13 Å. Tm is bonded to six Br atoms to form TmBr6 octahedra that share corners with six equivalent TmBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Tm–Br bond lengths are 2.81 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Tm atoms.