Materials Data on CsSb by Materials Project

Abstract

CsSb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.82–4.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 9-coordinate geometry to seven Cs1+ and two equivalent Sb1- atoms.