Materials Data on CsRbMg6 by Materials Project

Abstract

CsRbMg6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Mg bond distances ranging from 3.96–4.27 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and seven Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.91–4.27 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Cs, one Rb, and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Cs and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. There are one shorter (3.03 Å) and one longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.