Materials Data on Mg14CuSi by Materials Project

Abstract

Mg14CuSi 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 Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with sixteen MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.10 Å. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Si bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Si2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with sixteen MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are two shorter (3.09 Å) and four longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.09 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Cu, and one Si atom to form distorted MgMg10CuSi cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Cu2 cuboctahedra, a faceface with one CuMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. The Mg–Cu bond length is 3.06 Å. The Mg–Si bond length is 3.10 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Cu, and one Si atom to form distorted MgMg10CuSi cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Cu2 cuboctahedra, a faceface with one CuMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. The Mg–Cu bond length is 3.06 Å. The Mg–Si bond length is 3.10 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with eighteen MgMg10Cu2 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgMg10Cu2 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve MgMg10Si2 cuboctahedra, edges with eighteen MgMg10Cu2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve MgMg10Cu2 cuboctahedra, edges with eighteen MgMg10Si2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra.