Materials Data on RbMg6Mo by Materials Project

Abstract

RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to twelve Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.17–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. Both Mg–Mo bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted face and corner-sharing MgRb2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.39 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are one shorter (3.06 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (2.85 Å) and one longer (3.46 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, ten Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.59 Å. Mo is bonded in a 8-coordinate geometry to ten Mg atoms.