Materials Data on Mg14SnMo by Materials Project

Abstract

Mg14MoSn 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 MoMg10Sn2 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SnMg10Mo2 cuboctahedra, corners with twenty-two MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent MoMg10Sn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are six shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Sn atoms to form distorted MgMg8Sn2Mo2 cuboctahedra that share corners with twenty MgMg12 cuboctahedra, edges with two equivalent MoMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Mo2 cuboctahedra, edges with ten MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent MoMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, and faces with twelve MgMg8Sn2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.15 Å. There are one shorter (3.13 Å) and one longer (3.16 Å) Mg–Mo bond lengths. There are one shorter (3.12 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 MoMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Mo2 cuboctahedra, corners with twelve MgMg8Sn2Mo2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. In the fifth Mg site, Mg is bonded to six Mg, one Mo, and one Sn atom to form distorted MgMg6SnMo cuboctahedra that share a cornercorner with one SnMg10Mo2 cuboctahedra, corners with two equivalent MoMg10Sn2 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, an edgeedge with one MoMg10Sn2 cuboctahedra, an edgeedge with one SnMg10Mo2 cuboctahedra, edges with eight MgMg12 cuboctahedra, a faceface with one SnMg10Mo2 cuboctahedra, and faces with eleven MgMg12 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Mo bond length is 3.05 Å. The Mg–Sn bond length is 3.10 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Sn atom to form distorted MgMg11Sn cuboctahedra that share corners with fourteen MgMg11Sn cuboctahedra, edges with two equivalent SnMg10Mo2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one SnMg10Mo2 cuboctahedra, faces with three equivalent MoMg10Sn2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Sn bond length is 3.15 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Mo atom. The Mg–Mo bond length is 3.06 Å. Mo is bonded to ten Mg and two equivalent Sn atoms to form MoMg10Sn2 cuboctahedra that share corners with six equivalent MoMg10Sn2 cuboctahedra, corners with twenty MgMg12 cuboctahedra, edges with two equivalent SnMg10Mo2 cuboctahedra, edges with eight MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent SnMg10Mo2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mo–Sn bond lengths are 3.10 Å. Sn is bonded to ten Mg and two equivalent Mo atoms to form SnMg10Mo2 cuboctahedra that share corners with six equivalent SnMg10Mo2 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with two equivalent MoMg10Sn2 cuboctahedra, edges with twelve MgMg8Sn2Mo2 cuboctahedra, faces with two equivalent MoMg10Sn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.