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 twelve Mg atoms to form a mixture of distorted corner and face-sharing CsMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.63–3.69 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. The Mg–Mo bond length is 3.57 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.82 Å. Mo is bonded in a distorted body-centered cubic geometry to ten Mg atoms.