Materials Data on Mg14CoSn by Materials Project

Abstract

Mg14CoSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with six equivalent MgMg10Co2 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with sixteen MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with sixteen MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.14 Å. Both Mg–Co bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sn atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to ten Mg, one Co, and one Sn atom to form distorted MgMg10CoSn cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with ten MgMg10Co2 cuboctahedra, a faceface with one CoMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with thirteen MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.20 Å. The Mg–Co bond length is 2.99 Å. The Mg–Sn bond length is 3.20 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg10Co2 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, faces with three equivalent SnMg12 cuboctahedra, and faces with eleven MgMg10Co2 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, edges with eighteen MgMg10Co2 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with eighteen MgMg10Co2 cuboctahedra. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, edges with twelve equivalent MgMg10CoSn cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.