Materials Data on RbMg6Fe by Materials Project

Abstract

RbMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Fe atoms to form a mixture of corner and face-sharing RbMg10Fe2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.28–3.36 Å. Both Rb–Fe bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Fe atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.05 Å) and one longer (3.55 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. Both Mg–Fe bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.33 Å. Both Mg–Fe bond lengths are 3.37 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms. Fe is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms.