Materials Data on CsMg6Mo by Materials Project

Abstract

CsMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Mo atoms to form a mixture of distorted face and corner-sharing CsMg10Mo2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.27–3.42 Å. Both Cs–Mo bond lengths are 3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. Both Mg–Mo bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms. There are four shorter (3.22 Å) and two longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, six Mg, and one Mo atom. Both Mg–Mg bond lengths are 3.29 Å. The Mg–Mo bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.41 Å. Mo is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms.