DOI: 10.17188/1672111
title: Materials Data on HfMg14Co by Materials Project

description: Mg14HfCo 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 HfMg10Co2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CoHf2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.25 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CoHf2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent HfMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Co atoms to form distorted MgHf2Mg8Co2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent HfMg10Co2 cuboctahedra, edges with two equivalent CoHf2Mg10 cuboctahedra, edges with six MgHf2Mg8Co2 cuboctahedra, faces with two equivalent HfMg10Co2 cuboctahedra, faces with two equivalent CoHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.18 Å. There are one shorter (3.14 Å) and one longer (3.22 Å) Mg–Hf bond lengths. There are one shorter (2.99 Å) and one longer (3.37 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Co2 cuboctahedra, corners with four equivalent CoHf2Mg10 cuboctahedra, corners with ten MgHf2Mg8Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, one Hf, and one Co atom. There are one shorter (3.16 Å) and one longer (3.21 Å) Mg–Mg bond lengths. The Mg–Hf bond length is 3.06 Å. The Mg–Co bond length is 2.99 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Co atom. Both Mg–Mg bond lengths are 3.07 Å. The Mg–Co bond length is 2.83 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Hf atom to form MgHfMg11 cuboctahedra that share corners with six equivalent MgHfMg11 cuboctahedra, edges with two equivalent HfMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one HfMg10Co2 cuboctahedra, faces with three equivalent CoHf2Mg10 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Hf bond length is 3.07 Å. Hf is bonded to ten Mg and two equivalent Co atoms to form distorted HfMg10Co2 cuboctahedra that share corners with six equivalent HfMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CoHf2Mg10 cuboctahedra, edges with eight MgHf2Mg8Co2 cuboctahedra, faces with two equivalent CoHf2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Hf–Co bond lengths are 3.05 Å. Co is bonded to ten Mg and two equivalent Hf atoms to form distorted CoHf2Mg10 cuboctahedra that share corners with six equivalent CoHf2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent HfMg10Co2 cuboctahedra, edges with four equivalent MgHf2Mg8Co2 cuboctahedra, faces with two equivalent HfMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.