DOI: 10.17188/1655986
title: Materials Data on Mg14CrSb by Materials Project

description: Mg14CrSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are thirteen 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 SbMg10Cr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Sb atoms to form distorted MgMg8Cr2Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg11Cr cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.17 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Mg–Cr bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Cr2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Sb atoms to form distorted MgMg8Cr2Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Mg–Cr bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Sb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. The Mg–Cr bond length is 3.14 Å. The Mg–Sb bond length is 3.16 Å. In the eighth Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.19 Å. The Mg–Cr bond length is 3.14 Å. The Mg–Sb bond length is 3.16 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 MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, faces with three equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Cr bond length is 3.14 Å. In the tenth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, faces with three equivalent CrMg10Sb2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.18 Å. The Mg–Sb bond length is 3.18 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Cr2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. In the twelfth Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Sb atoms to form distorted MgMg8Cr2Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.17 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Mg–Cr bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the thirteenth Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. The Mg–Cr bond length is 3.14 Å. The Mg–Sb bond length is 3.16 Å. Cr is bonded to ten Mg and two equivalent Sb atoms to form CrMg10Sb2 cuboctahedra that share corners with six equivalent CrMg10Sb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with sixteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cr–Sb bond lengths are 3.15 Å. Sb is bonded to ten Mg and two equivalent Cr atoms to form SbMg10Cr2 cuboctahedra that share corners with six equivalent SbMg10Cr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with sixteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.