Materials Data on CsMg3 by Materials Project

Abstract

CsMg3 crystallizes in the orthorhombic Pmm2 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 3.75 Å. There are a spread of Cs–Mg bond distances ranging from 4.05–4.41 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are two shorter (3.05 Å) and four longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Cs and four Mg atoms. Both Mg–Mg bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.