DOI: 10.17188/1675924
title: Materials Data on LiMg14Nb by Materials Project

description: LiMg14Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Nb atoms to form LiMg10Nb2 cuboctahedra that share corners with six equivalent LiMg10Nb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Nb2 cuboctahedra, faces with two equivalent NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.06–3.21 Å. Both Li–Nb bond lengths are 3.19 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NbLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Nb atoms to form distorted MgLi2Mg8Nb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Nb2 cuboctahedra, faces with two equivalent LiMg10Nb2 cuboctahedra, faces with two equivalent NbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.24 Å. Both Mg–Nb bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with four equivalent NbLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Nb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.19 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with four equivalent NbLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Nb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.19 Å. In the sixth Mg site, Mg is bonded to one Li, ten Mg, and one Nb atom to form distorted MgLiMg10Nb cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiMg10Nb2 cuboctahedra, a faceface with one NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.26 Å. The Mg–Nb bond length is 3.03 Å. In the seventh Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiMg10Nb2 cuboctahedra, faces with three equivalent NbLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Nb atom to form distorted MgMg11Nb cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one NbLi2Mg10 cuboctahedra, faces with three equivalent LiMg10Nb2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.26 Å. The Mg–Nb bond length is 3.04 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with four equivalent NbLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Nb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. In the tenth Mg site, Mg is bonded to one Li, ten Mg, and one Nb atom to form distorted MgLiMg10Nb cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiMg10Nb2 cuboctahedra, a faceface with one NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Li bond length is 3.06 Å. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. The Mg–Nb bond length is 3.03 Å. Nb is bonded to two equivalent Li and ten Mg atoms to form NbLi2Mg10 cuboctahedra that share corners with six equivalent NbLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with sixteen MgLi2Mg8Nb2 cuboctahedra, faces with two equivalent LiMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.