DOI: 10.17188/1652315
title: Materials Data on Mg14ZrCd by Materials Project

description: Mg14ZrCd 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 CdMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent ZrMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CdMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Zr, and two equivalent Cd atoms to form distorted MgMg8Zr2Cd2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent ZrMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Zr2 cuboctahedra, edges with fourteen MgMg8Zr2Cd2 cuboctahedra, faces with two equivalent ZrMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Zr2 cuboctahedra, and faces with sixteen MgMg8Zr2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are one shorter (3.20 Å) and one longer (3.23 Å) Mg–Zr bond lengths. There are one shorter (3.16 Å) and one longer (3.27 Å) Mg–Cd bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Cd2 cuboctahedra, corners with four equivalent CdMg10Zr2 cuboctahedra, corners with ten MgMg8Zr2Cd2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Zr, and one Cd atom to form distorted MgMg10ZrCd cuboctahedra that share corners with eighteen MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one ZrMg10Cd2 cuboctahedra, a faceface with one CdMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. The Mg–Zr bond length is 3.12 Å. The Mg–Cd bond length is 3.13 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with eighteen MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one ZrMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Zr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Zr bond length is 3.13 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg11Zr cuboctahedra, edges with two equivalent CdMg10Zr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdMg10Zr2 cuboctahedra, faces with three equivalent ZrMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cd bond length is 3.14 Å. Zr is bonded to ten Mg and two equivalent Cd atoms to form ZrMg10Cd2 cuboctahedra that share corners with six equivalent ZrMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdMg10Zr2 cuboctahedra, edges with sixteen MgMg11Zr cuboctahedra, faces with two equivalent CdMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Zr–Cd bond lengths are 3.19 Å. Cd is bonded to ten Mg and two equivalent Zr atoms to form CdMg10Zr2 cuboctahedra that share corners with six equivalent CdMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrMg10Cd2 cuboctahedra, edges with sixteen MgMg8Zr2Cd2 cuboctahedra, faces with two equivalent ZrMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.