Materials Data on Mg6SnB by Materials Project

Abstract

Mg6BSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent Sn atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are one shorter (2.95 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sn atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent B, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.05 Å. There are one shorter (2.97 Å) and one longer (3.10 Å) Mg–B bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent B atoms to form a mixture of distorted face and corner-sharing MgMg10B2 cuboctahedra. Both Mg–B bond lengths are 2.99 Å. B is bonded in a 4-coordinate geometry to six Mg atoms. Sn is bonded in a distorted q6 geometry to ten Mg atoms.