DOI: 10.17188/1672102
title: Materials Data on Mg14ZnCr by Materials Project

description: Mg14CrZn 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 CrMg10Zn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent ZnMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZnMg10Cr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CrMg10Zn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Zn atoms to form distorted MgMg8Zn2Cr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10Cr2 cuboctahedra, edges with fourteen MgMg8Zn2Cr2 cuboctahedra, faces with two equivalent CrMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Zn2Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.16 Å. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–Cr bond lengths. There are one shorter (3.13 Å) and one longer (3.14 Å) Mg–Zn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10Cr2 cuboctahedra, corners with ten MgMg8Zn2Cr2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Cr, and one Zn atom to form distorted MgMg10ZnCr cuboctahedra that share corners with eighteen MgMg11Zn cuboctahedra, edges with two equivalent CrMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Zn2 cuboctahedra, a faceface with one ZnMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. The Mg–Cr bond length is 3.04 Å. The Mg–Zn bond length is 3.04 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zn atom to form distorted MgMg11Zn cuboctahedra that share corners with eighteen MgMg11Zn cuboctahedra, edges with two equivalent ZnMg10Cr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one ZnMg10Cr2 cuboctahedra, faces with three equivalent CrMg10Zn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Zn bond length is 3.10 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cr atom to form distorted MgMg11Cr cuboctahedra that share corners with eighteen MgMg11Zn cuboctahedra, edges with two equivalent CrMg10Zn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CrMg10Zn2 cuboctahedra, faces with three equivalent ZnMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cr bond length is 3.09 Å. Cr is bonded to ten Mg and two equivalent Zn atoms to form CrMg10Zn2 cuboctahedra that share corners with six equivalent CrMg10Zn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZnMg10Cr2 cuboctahedra, edges with sixteen MgMg8Zn2Cr2 cuboctahedra, faces with two equivalent ZnMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cr–Zn bond lengths are 3.13 Å. Zn is bonded to ten Mg and two equivalent Cr atoms to form ZnMg10Cr2 cuboctahedra that share corners with six equivalent ZnMg10Cr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CrMg10Zn2 cuboctahedra, edges with sixteen MgMg11Zn cuboctahedra, faces with two equivalent CrMg10Zn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.