Materials Data on CsBi by Materials Project

Abstract

CsBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.90–4.32 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.59 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.41 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.88–4.33 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms.