DOI: 10.17188/1672061
title: Materials Data on Mg6VBi by Materials Project

description: Mg6VBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Bi atoms to form distorted MgMg8V2Bi2 cuboctahedra that share corners with four equivalent VMg10Bi2 cuboctahedra, corners with four equivalent BiMg10V2 cuboctahedra, corners with ten equivalent MgMg8V2Bi2 cuboctahedra, edges with two equivalent VMg10Bi2 cuboctahedra, edges with two equivalent BiMg10V2 cuboctahedra, edges with fourteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. Both Mg–V bond lengths are 3.18 Å. There are one shorter (3.17 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Bi atoms to form distorted MgMg8V2Bi2 cuboctahedra that share corners with eighteen MgMg8V2Bi2 cuboctahedra, edges with four equivalent VMg10Bi2 cuboctahedra, edges with four equivalent BiMg10V2 cuboctahedra, edges with ten MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.27 Å. Both Mg–V bond lengths are 3.14 Å. Both Mg–Bi bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with eighteen MgMg8V2Bi2 cuboctahedra, edges with four equivalent VMg10Bi2 cuboctahedra, edges with fourteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with six equivalent BiMg10V2 cuboctahedra, and faces with twelve MgMg8V2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–V bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg8V2Bi2 cuboctahedra, edges with four equivalent BiMg10V2 cuboctahedra, edges with fourteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, faces with six equivalent VMg10Bi2 cuboctahedra, and faces with twelve MgMg8V2Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.22 Å. V is bonded to ten Mg and two equivalent Bi atoms to form VMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10V2 cuboctahedra, corners with six equivalent VMg10Bi2 cuboctahedra, corners with eight equivalent MgMg8V2Bi2 cuboctahedra, edges with two equivalent BiMg10V2 cuboctahedra, edges with sixteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra. Both V–Bi bond lengths are 3.10 Å. Bi is bonded to ten Mg and two equivalent V atoms to form BiMg10V2 cuboctahedra that share corners with four equivalent VMg10Bi2 cuboctahedra, corners with six equivalent BiMg10V2 cuboctahedra, corners with eight equivalent MgMg8V2Bi2 cuboctahedra, edges with two equivalent VMg10Bi2 cuboctahedra, edges with sixteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra.