DOI: 10.17188/1676296
title: Materials Data on LaMg14Mo by Materials Project

description: Mg14LaMo 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MoLa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent LaMg10Mo2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.28 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LaMg10Mo2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent MoLa2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.30 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Mo atoms to form distorted MgLa2Mg8Mo2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LaMg10Mo2 cuboctahedra, edges with two equivalent MoLa2Mg10 cuboctahedra, edges with six MgLa2Mg8Mo2 cuboctahedra, faces with two equivalent LaMg10Mo2 cuboctahedra, faces with two equivalent MoLa2Mg10 cuboctahedra, and faces with six MgLa2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.30 Å. There are one shorter (3.24 Å) and one longer (3.27 Å) Mg–La bond lengths. There are one shorter (3.16 Å) and one longer (3.35 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LaMg10Mo2 cuboctahedra, corners with four equivalent MoLa2Mg10 cuboctahedra, corners with ten MgLa2Mg8Mo2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.36 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one La, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 2.94–3.36 Å. The Mg–La bond length is 3.24 Å. The Mg–Mo bond length is 3.16 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one La atom to form distorted MgLaMg11 cuboctahedra that share corners with six equivalent MgLaMg11 cuboctahedra, edges with two equivalent LaMg10Mo2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one LaMg10Mo2 cuboctahedra, faces with three equivalent MoLa2Mg10 cuboctahedra, and faces with ten MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. The Mg–La bond length is 3.31 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Mo atom. The Mg–Mo bond length is 3.03 Å. La is bonded to ten Mg and two equivalent Mo atoms to form distorted LaMg10Mo2 cuboctahedra that share corners with six equivalent LaMg10Mo2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MoLa2Mg10 cuboctahedra, edges with eight MgLa2Mg8Mo2 cuboctahedra, faces with two equivalent MoLa2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both La–Mo bond lengths are 3.04 Å. Mo is bonded to ten Mg and two equivalent La atoms to form MoLa2Mg10 cuboctahedra that share corners with six equivalent MoLa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LaMg10Mo2 cuboctahedra, edges with four equivalent MgLa2Mg8Mo2 cuboctahedra, faces with two equivalent LaMg10Mo2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.