DOI: 10.17188/1672063
title: Materials Data on Mg14ZrCd by Materials Project

description: Mg14ZrCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen MgMg10Zr2 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with sixteen MgMg10Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zr bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen MgMg10Zr2 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. Both Mg–Cd bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen MgMg10Cd2 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with sixteen MgMg10Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Zr, and one Cd atom to form distorted MgMg10ZrCd cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Zr2 cuboctahedra, a faceface with one ZrMg12 cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. The Mg–Zr bond length is 3.13 Å. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Zr2 cuboctahedra, faces with three equivalent ZrMg12 cuboctahedra, faces with three equivalent CdMg12 cuboctahedra, and faces with fourteen MgMg10Zr2 cuboctahedra. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, corners with twelve equivalent MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Zr2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg10Zr2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra.