DOI: 10.17188/1674346
title: Materials Data on YMg6Nb by Materials Project

description: Mg6YNb 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 eight Mg, two equivalent Y, and two equivalent Nb atoms to form MgY2Mg8Nb2 cuboctahedra that share corners with four equivalent YMg10Nb2 cuboctahedra, corners with four equivalent NbY2Mg10 cuboctahedra, corners with ten MgY2Mg8Nb2 cuboctahedra, edges with two equivalent YMg10Nb2 cuboctahedra, edges with two equivalent NbY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Mg–Y bond lengths. There are one shorter (3.20 Å) and one longer (3.26 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form MgY2Mg8Nb2 cuboctahedra that share corners with four equivalent YMg10Nb2 cuboctahedra, corners with four equivalent NbY2Mg10 cuboctahedra, corners with ten MgY2Mg8Nb2 cuboctahedra, edges with two equivalent YMg10Nb2 cuboctahedra, edges with two equivalent NbY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Mg–Y bond lengths. There are one shorter (3.20 Å) and one longer (3.26 Å) Mg–Nb bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form distorted MgY2Mg8Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with ten MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.41 Å. Both Mg–Y bond lengths are 3.21 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form distorted MgY2Mg8Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with ten MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.40 Å. Both Mg–Y bond lengths are 3.21 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with six equivalent NbY2Mg10 cuboctahedra, and faces with twelve MgY2Mg8Nb2 cuboctahedra. There are two shorter (3.22 Å) and one longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.21 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, faces with six equivalent YMg10Nb2 cuboctahedra, and faces with twelve MgY2Mg8Nb2 cuboctahedra. The Mg–Mg bond length is 3.06 Å. Both Mg–Nb bond lengths are 3.14 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form distorted MgY2Mg8Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with ten MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.41 Å. Both Mg–Y bond lengths are 3.21 Å. Both Mg–Nb bond lengths are 3.11 Å. Y is bonded to ten Mg and two equivalent Nb atoms to form YMg10Nb2 cuboctahedra that share corners with four equivalent NbY2Mg10 cuboctahedra, corners with six equivalent YMg10Nb2 cuboctahedra, corners with eight MgY2Mg8Nb2 cuboctahedra, edges with two equivalent NbY2Mg10 cuboctahedra, edges with sixteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. Both Y–Nb bond lengths are 3.21 Å. Nb is bonded to ten Mg and two equivalent Y atoms to form NbY2Mg10 cuboctahedra that share corners with four equivalent YMg10Nb2 cuboctahedra, corners with six equivalent NbY2Mg10 cuboctahedra, corners with eight MgY2Mg8Nb2 cuboctahedra, edges with two equivalent YMg10Nb2 cuboctahedra, edges with sixteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra.