Materials Data on Mg2Bi by Materials Project

Abstract

BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.47 Å. There are two shorter (3.26 Å) and four longer (3.41 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent Bi atoms. There are two shorter (3.32 Å) and four longer (3.46 Å) Mg–Mg bond lengths. There are two shorter (3.25 Å) and two longer (3.38 Å) Mg–Bi bond lengths. Bi is bonded to ten Mg and two equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing BiMg10Bi2 cuboctahedra. Both Bi–Bi bond lengths are 3.32 Å.