DOI: 10.17188/1672057
title: Materials Data on Mg14BiW by Materials Project

description: Mg14WBi 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 BiMg10W2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WMg10Bi2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Bi2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent BiMg10W2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Bi atoms to form distorted MgMg8Bi2W2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent WMg10Bi2 cuboctahedra, edges with two equivalent BiMg10W2 cuboctahedra, edges with six MgMg8Bi2W2 cuboctahedra, faces with two equivalent WMg10Bi2 cuboctahedra, faces with two equivalent BiMg10W2 cuboctahedra, and faces with six MgMg8Bi2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Mg–W bond lengths. There are one shorter (3.11 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Bi2 cuboctahedra, corners with four equivalent BiMg10W2 cuboctahedra, corners with ten MgMg8Bi2W2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one W, and one Bi atom. There are one shorter (3.11 Å) and one longer (3.20 Å) Mg–Mg bond lengths. The Mg–W bond length is 3.06 Å. The Mg–Bi bond length is 3.15 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 3.18 Å. The Mg–W bond length is 3.04 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with six equivalent MgMg11Bi cuboctahedra, edges with two equivalent BiMg10W2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one BiMg10W2 cuboctahedra, faces with three equivalent WMg10Bi2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Bi bond length is 3.17 Å. W is bonded to ten Mg and two equivalent Bi atoms to form WMg10Bi2 cuboctahedra that share corners with six equivalent WMg10Bi2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BiMg10W2 cuboctahedra, edges with four equivalent MgMg8Bi2W2 cuboctahedra, faces with two equivalent BiMg10W2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both W–Bi bond lengths are 3.18 Å. Bi is bonded to ten Mg and two equivalent W atoms to form BiMg10W2 cuboctahedra that share corners with six equivalent BiMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WMg10Bi2 cuboctahedra, edges with eight MgMg8Bi2W2 cuboctahedra, faces with two equivalent WMg10Bi2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.