Materials Data on Mg14BMo by Materials Project

Abstract

Mg14MoB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent MoMg10B2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MoMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Mo atoms. Both Mg–Mg bond lengths are 2.99 Å. There are one shorter (3.02 Å) and one longer (3.16 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MoMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg, one Mo, and one B atom. There are one shorter (2.99 Å) and one longer (3.19 Å) Mg–Mg bond lengths. The Mg–Mo bond length is 2.89 Å. The Mg–B bond length is 2.86 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Mo atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–Mo bond length is 2.97 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.94 Å. Mo is bonded to ten Mg and two equivalent B atoms to form distorted MoMg10B2 cuboctahedra that share corners with six equivalent MoMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Mo–B bond lengths are 3.05 Å. B is bonded in a 12-coordinate geometry to six Mg and two equivalent Mo atoms.