Materials Data on CsMg6Mn by Materials Project

Abstract

CsMg6Mn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Mn atoms to form a mixture of corner and face-sharing CsMg10Mn2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.40–3.57 Å. Both Cs–Mn bond lengths are 3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, one Mg, and one Mn atom. The Mg–Mg bond length is 3.39 Å. The Mg–Mn bond length is 2.87 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mn atoms. There are two shorter (3.35 Å) and four longer (3.37 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Cs, two equivalent Mg, and two equivalent Mn atoms. Both Mg–Mn bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Mg atoms. Mn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.