Materials Data on Cs8Ga11 by Materials Project

Abstract

Cs8Ga11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Cs and seven Ga atoms. There are one shorter (4.41 Å) and one longer (4.45 Å) Cs–Cs bond lengths. There are a spread of Cs–Ga bond distances ranging from 3.75–4.29 Å. In the second Cs site, Cs is bonded in a 3-coordinate geometry to six equivalent Cs and nine Ga atoms. There are a spread of Cs–Ga bond distances ranging from 3.98–4.32 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.79 Å.