DOI: 10.17188/1654918
title: Materials Data on LaMg14Sn by Materials Project

description: Mg14LaSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with sixteen MgMg10Sn2 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.32 Å. Both Mg–Sn bond lengths are 3.25 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.38 Å. Both Mg–La bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.38 Å. Both Mg–La bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.28 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg, one La, and one Sn atom to form distorted MgLaMg10Sn cuboctahedra that share corners with eighteen MgLaMg10Sn cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with fourteen MgMg10Sn2 cuboctahedra, a faceface with one LaMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.28 Å. The Mg–La bond length is 3.31 Å. The Mg–Sn bond length is 3.20 Å. In the sixth Mg site, Mg is bonded to ten Mg, one La, and one Sn atom to form distorted MgLaMg10Sn cuboctahedra that share corners with eighteen MgLaMg10Sn cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with fourteen MgMg10Sn2 cuboctahedra, a faceface with one LaMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.28 Å. The Mg–La bond length is 3.31 Å. The Mg–Sn bond length is 3.20 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLaMg10Sn cuboctahedra, edges with eighteen MgMg10Sn2 cuboctahedra, faces with three equivalent LaMg12 cuboctahedra, faces with three equivalent SnMg12 cuboctahedra, and faces with fourteen MgMg10Sn2 cuboctahedra. La is bonded to twelve Mg atoms to form LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, corners with twelve equivalent MgMg10Sn2 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve MgLa2Mg10 cuboctahedra, edges with eighteen MgLaMg10Sn cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra.