Materials Data on CsKMg6 by Materials Project

Abstract

CsKMg6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Cs–K bond lengths. There are a spread of Cs–Mg bond distances ranging from 3.96–4.23 Å. K is bonded to two equivalent Cs and six Mg atoms to form a mixture of distorted face and corner-sharing KCs2Mg6 hexagonal bipyramids. There are a spread of K–Mg bond distances ranging from 3.88–3.98 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.43 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are one shorter (3.04 Å) and one longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.