DOI: 10.17188/1676196
title: Materials Data on HfMg6Cd by Materials Project

description: Mg6HfCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Cd atoms to form MgHf2Mg8Cd2 cuboctahedra that share corners with four equivalent HfMg10Cd2 cuboctahedra, corners with four equivalent CdHf2Mg10 cuboctahedra, corners with ten equivalent MgHf2Mg8Cd2 cuboctahedra, edges with two equivalent HfMg10Cd2 cuboctahedra, edges with two equivalent CdHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg8Cd2 cuboctahedra, faces with two equivalent HfMg10Cd2 cuboctahedra, faces with two equivalent CdHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are one shorter (3.19 Å) and one longer (3.22 Å) Mg–Hf bond lengths. There are one shorter (3.16 Å) and one longer (3.25 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Cd atoms to form distorted MgHf2Mg8Cd2 cuboctahedra that share corners with eighteen MgHf2Mg8Cd2 cuboctahedra, edges with four equivalent HfMg10Cd2 cuboctahedra, edges with four equivalent CdHf2Mg10 cuboctahedra, edges with ten MgHf2Mg8Cd2 cuboctahedra, faces with two equivalent HfMg10Cd2 cuboctahedra, faces with two equivalent CdHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.27 Å. Both Mg–Hf bond lengths are 3.11 Å. Both Mg–Cd bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgHf2Mg8Cd2 cuboctahedra, edges with four equivalent CdHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg8Cd2 cuboctahedra, faces with two equivalent CdHf2Mg10 cuboctahedra, faces with six equivalent HfMg10Cd2 cuboctahedra, and faces with twelve MgHf2Mg8Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Cd bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with eighteen MgHf2Mg8Cd2 cuboctahedra, edges with four equivalent HfMg10Cd2 cuboctahedra, edges with fourteen MgHf2Mg8Cd2 cuboctahedra, faces with two equivalent HfMg10Cd2 cuboctahedra, faces with six equivalent CdHf2Mg10 cuboctahedra, and faces with twelve MgHf2Mg8Cd2 cuboctahedra. Both Mg–Hf bond lengths are 3.09 Å. Hf is bonded to ten Mg and two equivalent Cd atoms to form distorted HfMg10Cd2 cuboctahedra that share corners with four equivalent CdHf2Mg10 cuboctahedra, corners with six equivalent HfMg10Cd2 cuboctahedra, corners with eight equivalent MgHf2Mg8Cd2 cuboctahedra, edges with two equivalent CdHf2Mg10 cuboctahedra, edges with sixteen MgHf2Mg8Cd2 cuboctahedra, faces with two equivalent HfMg10Cd2 cuboctahedra, faces with two equivalent CdHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Cd2 cuboctahedra. Both Hf–Cd bond lengths are 3.13 Å. Cd is bonded to ten Mg and two equivalent Hf atoms to form CdHf2Mg10 cuboctahedra that share corners with four equivalent HfMg10Cd2 cuboctahedra, corners with six equivalent CdHf2Mg10 cuboctahedra, corners with eight equivalent MgHf2Mg8Cd2 cuboctahedra, edges with two equivalent HfMg10Cd2 cuboctahedra, edges with sixteen MgHf2Mg8Cd2 cuboctahedra, faces with two equivalent HfMg10Cd2 cuboctahedra, faces with two equivalent CdHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Cd2 cuboctahedra.