DOI: 10.17188/1672077
title: Materials Data on LiHfMg6 by Materials Project

description: LiMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Hf atoms to form LiHf2Mg10 cuboctahedra that share corners with six equivalent LiHf2Mg10 cuboctahedra, corners with twelve MgLi2Hf2Mg8 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with fourteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.12–3.22 Å. Both Li–Hf bond lengths are 3.13 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.18 Å. Both Mg–Hf bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with sixteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with six equivalent HfLi2Mg10 cuboctahedra, and faces with twelve MgLi2Hf2Mg8 cuboctahedra. There are six shorter (3.14 Å) and one longer (3.18 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.18 Å. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.18 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with sixteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, faces with six equivalent LiHf2Mg10 cuboctahedra, and faces with twelve MgLi2Hf2Mg8 cuboctahedra. The Mg–Mg bond length is 3.22 Å. Both Mg–Hf bond lengths are 3.17 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.10 Å. In the eighth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. Both Mg–Li bond lengths are 3.12 Å. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.18 Å. Hf is bonded to two equivalent Li and ten Mg atoms to form HfLi2Mg10 cuboctahedra that share corners with six equivalent HfLi2Mg10 cuboctahedra, corners with twelve MgLi2Hf2Mg8 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with fourteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra.