Materials Data on CsMg6B by Materials Project

Abstract

CsMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Cs–Cs bond lengths are 3.49 Å. There are a spread of Cs–Mg bond distances ranging from 3.86–3.99 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, two equivalent Mg, and one B atom. Both Mg–Mg bond lengths are 3.26 Å. The Mg–B bond length is 2.83 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent Cs, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.32 Å. Both Mg–B bond lengths are 2.47 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent Cs and two equivalent B atoms. Both Mg–B bond lengths are 2.32 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.49 Å. B is bonded in a 6-coordinate geometry to eight Mg atoms.