Materials Data on CsMg6Bi by Materials Project

Abstract

CsMg6Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Bi atoms to form a mixture of face and corner-sharing CsMg10Bi2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.50–3.62 Å. Both Cs–Bi bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.51 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, three Mg, and two equivalent Bi atoms. The Mg–Mg bond length is 3.19 Å. Both Mg–Bi bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.46 Å. Bi is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms.