DOI: 10.17188/1674237
title: Materials Data on Mg14CdSn by Materials Project

description: Mg14CdSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are nine 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 CdMg10Sn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SnMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Mg–Cd bond lengths. There are one shorter (3.16 Å) and one longer (3.17 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Cd2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Mg–Cd bond lengths. There are one shorter (3.16 Å) and one longer (3.17 Å) Mg–Sn bond lengths. In the sixth Mg site, Mg is bonded to ten Mg, one Cd, and one Sn atom to form distorted MgMg10CdSn cuboctahedra that share corners with eighteen MgMg10CdSn cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Sn2 cuboctahedra, a faceface with one SnMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. The Mg–Cd bond length is 3.21 Å. The Mg–Sn bond length is 3.21 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Cd, and one Sn atom to form distorted MgMg10CdSn cuboctahedra that share corners with eighteen MgMg10CdSn cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Sn2 cuboctahedra, a faceface with one SnMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. The Mg–Cd bond length is 3.21 Å. The Mg–Sn bond length is 3.21 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Sn atom to form distorted MgMg11Sn cuboctahedra that share corners with eighteen MgMg10CdSn cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SnMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Sn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Sn bond length is 3.21 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Cd atom to form MgMg11Cd cuboctahedra that share corners with eighteen MgMg10CdSn cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdMg10Sn2 cuboctahedra, faces with three equivalent SnMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cd bond length is 3.20 Å. Cd is bonded to ten Mg and two equivalent Sn atoms to form CdMg10Sn2 cuboctahedra that share corners with six equivalent CdMg10Sn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cd–Sn bond lengths are 3.19 Å. Sn is bonded to ten Mg and two equivalent Cd atoms to form SnMg10Cd2 cuboctahedra that share corners with six equivalent SnMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with sixteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.