DOI: 10.17188/1655359
title: Materials Data on Mg14CrSi by Materials Project

description: Mg14CrSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten 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 CrMg10Si2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SiMg10Cr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CrMg10Si2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Si atoms to form distorted MgMg8Cr2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr2Si2 cuboctahedra, faces with two equivalent CrMg10Si2 cuboctahedra, faces with two equivalent SiMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are one shorter (3.10 Å) and one longer (3.15 Å) Mg–Cr bond lengths. There are one shorter (3.10 Å) and one longer (3.15 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Si2 cuboctahedra, corners with four equivalent SiMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Si2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Si2 cuboctahedra, corners with four equivalent SiMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Si2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Cr, and one Si atom to form distorted MgMg10CrSi cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Si2 cuboctahedra, a faceface with one SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. The Mg–Cr bond length is 3.04 Å. The Mg–Si bond length is 3.04 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Cr, and one Si atom to form distorted MgMg10CrSi cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Si2 cuboctahedra, a faceface with one SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.16 Å. The Mg–Cr bond length is 3.04 Å. The Mg–Si bond length is 3.04 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SiMg10Cr2 cuboctahedra, faces with three equivalent CrMg10Si2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Si bond length is 3.07 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Cr atom to form distorted MgMg11Cr cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CrMg10Si2 cuboctahedra, faces with three equivalent SiMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cr bond length is 3.09 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Si2 cuboctahedra, corners with four equivalent SiMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Si2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Cr is bonded to ten Mg and two equivalent Si atoms to form CrMg10Si2 cuboctahedra that share corners with six equivalent CrMg10Si2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with sixteen MgMg8Cr2Si2 cuboctahedra, faces with two equivalent SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cr–Si bond lengths are 3.11 Å. Si is bonded to ten Mg and two equivalent Cr atoms to form SiMg10Cr2 cuboctahedra that share corners with six equivalent SiMg10Cr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with sixteen MgMg8Cr2Si2 cuboctahedra, faces with two equivalent CrMg10Si2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.