DOI: 10.17188/1675389
title: Materials Data on Mg14ZnSn by Materials Project

description: Mg14ZnSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with fourteen MgMg10Zn2 cuboctahedra, edges with two equivalent ZnMg12 cuboctahedra, edges with sixteen MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg12 cuboctahedra, and faces with eighteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.16 Å. Both Mg–Zn bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent ZnMg12 cuboctahedra, corners with fourteen MgMg10Zn2 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with sixteen MgMg10Sn2 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with eighteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. Both Mg–Sn bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg, one Zn, and one Sn atom to form distorted MgMg10ZnSn cuboctahedra that share corners with eighteen MgMg10ZnSn cuboctahedra, edges with two equivalent ZnMg12 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, a faceface with one ZnMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with eighteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.17 Å. The Mg–Zn bond length is 3.12 Å. The Mg–Sn bond length is 3.21 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Zn, and one Sn atom to form distorted MgMg10ZnSn cuboctahedra that share corners with eighteen MgMg10ZnSn cuboctahedra, edges with two equivalent ZnMg12 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, a faceface with one ZnMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with eighteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.17 Å. The Mg–Zn bond length is 3.12 Å. The Mg–Sn bond length is 3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10ZnSn cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with three equivalent ZnMg12 cuboctahedra, faces with three equivalent SnMg12 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve equivalent MgMg10Sn2 cuboctahedra, edges with eighteen MgMg10ZnSn cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with eighteen MgMg10Zn2 cuboctahedra. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg10Zn2 cuboctahedra, edges with eighteen MgMg10ZnSn cuboctahedra, faces with two equivalent ZnMg12 cuboctahedra, and faces with eighteen MgMg10Sn2 cuboctahedra.