Materials Data on CsMg6Cu by Materials Project

Abstract

CsMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Cu atoms to form a mixture of corner and face-sharing CsMg10Cu2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.29–3.62 Å. Both Cs–Cu bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, five Mg, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.29 Å. The Mg–Cu bond length is 2.61 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are two shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, five Mg, and two equivalent Cu atoms. The Mg–Mg bond length is 3.25 Å. Both Mg–Cu bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Cu is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.