DOI: 10.17188/1672010
title: Materials Data on Mg6BiMo by Materials Project

description: Mg6MoBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Bi atoms to form distorted MgMg8Bi2Mo2 cuboctahedra that share corners with four equivalent MoMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Mo2 cuboctahedra, corners with ten MgMg8Bi2Mo2 cuboctahedra, edges with two equivalent MoMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mo2 cuboctahedra, edges with ten MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent MoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, and faces with fourteen MgMg8Bi2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.15 Å. Both Mg–Mo bond lengths are 3.14 Å. There are one shorter (3.13 Å) and one longer (3.15 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Bi atoms to form distorted MgMg8Bi2Mo2 cuboctahedra that share corners with four equivalent MoMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Mo2 cuboctahedra, corners with ten MgMg8Bi2Mo2 cuboctahedra, edges with two equivalent MoMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mo2 cuboctahedra, edges with ten MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent MoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, and faces with fourteen MgMg8Bi2Mo2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 3.14 Å. There are one shorter (3.13 Å) and one longer (3.15 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Bi atoms to form distorted MgMg8Bi2Mo2 cuboctahedra that share corners with fourteen MgMg8Bi2Mo2 cuboctahedra, edges with four equivalent MoMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Mo2 cuboctahedra, edges with eight MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent MoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, and faces with fourteen MgMg8Bi2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.30 Å. Both Mg–Mo bond lengths are 3.08 Å. Both Mg–Bi bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Bi atoms to form distorted MgMg8Bi2Mo2 cuboctahedra that share corners with fourteen MgMg8Bi2Mo2 cuboctahedra, edges with four equivalent MoMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Mo2 cuboctahedra, edges with eight MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent MoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, and faces with fourteen MgMg8Bi2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.26 Å. Both Mg–Mo bond lengths are 3.08 Å. Both Mg–Bi bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mg bond lengths are 3.10 Å. Both Mg–Mo bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with fourteen MgMg8Bi2Mo2 cuboctahedra, edges with four equivalent BiMg10Mo2 cuboctahedra, edges with twelve MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, faces with six equivalent MoMg10Bi2 cuboctahedra, and faces with ten MgMg8Bi2Mo2 cuboctahedra. Both Mg–Bi bond lengths are 3.17 Å. Mo is bonded to ten Mg and two equivalent Bi atoms to form MoMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10Mo2 cuboctahedra, corners with six equivalent MoMg10Bi2 cuboctahedra, corners with eight MgMg8Bi2Mo2 cuboctahedra, edges with two equivalent BiMg10Mo2 cuboctahedra, edges with twelve MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent MoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, and faces with fourteen MgMg8Bi2Mo2 cuboctahedra. Both Mo–Bi bond lengths are 3.10 Å. Bi is bonded to ten Mg and two equivalent Mo atoms to form BiMg10Mo2 cuboctahedra that share corners with four equivalent MoMg10Bi2 cuboctahedra, corners with six equivalent BiMg10Mo2 cuboctahedra, corners with eight MgMg8Bi2Mo2 cuboctahedra, edges with two equivalent MoMg10Bi2 cuboctahedra, edges with sixteen MgMg8Bi2Mo2 cuboctahedra, faces with two equivalent MoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mo2 cuboctahedra, and faces with ten MgMg8Bi2Mo2 cuboctahedra.