DOI: 10.17188/1654454
title: Materials Data on Mg14SbW by Materials Project

description: Mg14WSb 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 four equivalent SbMg10W2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WMg10Sb2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Sb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent SbMg10W2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Sb atoms to form distorted MgMg8Sb2W2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MgMg8Sb2W2 cuboctahedra, edges with two equivalent WMg10Sb2 cuboctahedra, edges with two equivalent SbMg10W2 cuboctahedra, faces with two equivalent WMg10Sb2 cuboctahedra, faces with two equivalent SbMg10W2 cuboctahedra, and faces with four MgMg8Sb2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Mg–W bond lengths. There are one shorter (3.07 Å) and one longer (3.21 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Sb2 cuboctahedra, corners with four equivalent SbMg10W2 cuboctahedra, corners with ten MgMg8Sb2W2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.21 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one W, and one Sb atom. There are one shorter (3.12 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–W bond length is 3.03 Å. The Mg–Sb bond length is 3.11 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one W atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–W bond length is 3.05 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Sb atom. The Mg–Sb bond length is 3.15 Å. W is bonded to ten Mg and two equivalent Sb atoms to form WMg10Sb2 cuboctahedra that share corners with six equivalent WMg10Sb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SbMg10W2 cuboctahedra, edges with four equivalent MgMg8Sb2W2 cuboctahedra, faces with two equivalent SbMg10W2 cuboctahedra, and faces with six MgMg12 cuboctahedra. Both W–Sb bond lengths are 3.13 Å. Sb is bonded to ten Mg and two equivalent W atoms to form SbMg10W2 cuboctahedra that share corners with six equivalent SbMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WMg10Sb2 cuboctahedra, edges with four equivalent MgMg8Sb2W2 cuboctahedra, faces with two equivalent WMg10Sb2 cuboctahedra, and faces with six MgMg12 cuboctahedra.