DOI: 10.17188/1652916
title: Materials Data on Mg6MnNb by Materials Project

description: Mg6NbMn is beta-derived structured and 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 Mn atoms to form distorted MgMg8Mn2Nb2 cuboctahedra that share corners with four equivalent MnMg10Nb2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent MnMg10Nb2 cuboctahedra, edges with four equivalent NbMg10Mn2 cuboctahedra, edges with twelve MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.17 Å. Both Mg–Nb bond lengths are 3.07 Å. There are one shorter (2.90 Å) and one longer (3.41 Å) Mg–Mn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form distorted MgMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Nb2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent MnMg10Nb2 cuboctahedra, edges with sixteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, faces with six equivalent NbMg10Mn2 cuboctahedra, and faces with twelve MgMg8Mn2Nb2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Mn atoms to form distorted MgMg8Mn2Nb2 cuboctahedra that share corners with four equivalent NbMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent NbMg10Mn2 cuboctahedra, edges with four equivalent MnMg10Nb2 cuboctahedra, edges with twelve MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.22 Å. There are one shorter (2.97 Å) and one longer (3.34 Å) Mg–Nb bond lengths. Both Mg–Mn bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Nb2 cuboctahedra, edges with two equivalent NbMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with six equivalent MnMg10Nb2 cuboctahedra, and faces with twelve MgMg8Mn2Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.03 Å. Nb is bonded to ten Mg and two equivalent Mn atoms to form NbMg10Mn2 cuboctahedra that share corners with six equivalent NbMg10Mn2 cuboctahedra, corners with twelve MgMg8Mn2Nb2 cuboctahedra, edges with four equivalent MnMg10Nb2 cuboctahedra, edges with fourteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra. Both Nb–Mn bond lengths are 2.73 Å. Mn is bonded to ten Mg and two equivalent Nb atoms to form distorted MnMg10Nb2 cuboctahedra that share corners with six equivalent MnMg10Nb2 cuboctahedra, corners with twelve MgMg8Mn2Nb2 cuboctahedra, edges with four equivalent NbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Nb2 cuboctahedra, faces with two equivalent NbMg10Mn2 cuboctahedra, faces with two equivalent MnMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Mn2Nb2 cuboctahedra.