DOI: 10.17188/1655462
title: Materials Data on Mg6NbBi by Materials Project

description: Mg6NbBi 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 Nb, and two equivalent Bi atoms to form distorted MgMg8Nb2Bi2 cuboctahedra that share corners with four equivalent NbMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Nb2 cuboctahedra, corners with ten equivalent MgMg8Nb2Bi2 cuboctahedra, edges with two equivalent NbMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Nb2 cuboctahedra, edges with fourteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.22 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Nb bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Bi atoms to form distorted MgMg8Nb2Bi2 cuboctahedra that share corners with eighteen MgMg8Nb2Bi2 cuboctahedra, edges with four equivalent NbMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Nb2 cuboctahedra, edges with ten MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.25 Å. Both Mg–Nb bond lengths are 3.15 Å. Both Mg–Bi bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with eighteen MgMg8Nb2Bi2 cuboctahedra, edges with four equivalent NbMg10Bi2 cuboctahedra, edges with fourteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with six equivalent BiMg10Nb2 cuboctahedra, and faces with twelve MgMg8Nb2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. Both Mg–Nb 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 MgMg8Nb2Bi2 cuboctahedra, edges with four equivalent BiMg10Nb2 cuboctahedra, edges with fourteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, faces with six equivalent NbMg10Bi2 cuboctahedra, and faces with twelve MgMg8Nb2Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.24 Å. Nb is bonded to ten Mg and two equivalent Bi atoms to form NbMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10Nb2 cuboctahedra, corners with six equivalent NbMg10Bi2 cuboctahedra, corners with eight equivalent MgMg8Nb2Bi2 cuboctahedra, edges with two equivalent BiMg10Nb2 cuboctahedra, edges with sixteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra. Both Nb–Bi bond lengths are 3.05 Å. Bi is bonded to ten Mg and two equivalent Nb atoms to form BiMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Bi2 cuboctahedra, corners with six equivalent BiMg10Nb2 cuboctahedra, corners with eight equivalent MgMg8Nb2Bi2 cuboctahedra, edges with two equivalent NbMg10Bi2 cuboctahedra, edges with sixteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra.