Materials Data on Mg15B by Materials Project

Abstract

Mg15B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.24 Å. The Mg–B bond length is 2.97 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. B is bonded in a 6-coordinate geometry to six equivalent Mg atoms.