DOI: 10.17188/1672016
title: Materials Data on HfMg14Cr by Materials Project

description: Mg14HfCr 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 Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. Both Mg–Cr bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent HfMg12 cuboctahedra, edges with sixteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. Both Mg–Hf bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent HfMg12 cuboctahedra, edges with sixteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Hf, and one Cr atom to form distorted MgHfMg10Cr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent HfMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, a faceface with one HfMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.25 Å. The Mg–Hf bond length is 3.12 Å. The Mg–Cr bond length is 3.09 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 MgMg10Cr2 cuboctahedra, faces with three equivalent HfMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Cr2 cuboctahedra. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with six equivalent HfMg12 cuboctahedra, corners with twelve equivalent MgMg10Cr2 cuboctahedra, edges with eighteen MgHf2Mg10 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.