Materials Data on CsMg6Ga by Materials Project

Abstract

CsMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Ga atoms. There are a spread of Cs–Mg bond distances ranging from 3.58–4.11 Å. Both Cs–Ga bond lengths are 3.72 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, five Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.45 Å. Both Mg–Ga bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are two shorter (3.06 Å) and four longer (3.11 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Ga atom. The Mg–Mg bond length is 2.89 Å. The Mg–Ga bond length is 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.