DOI: 10.17188/1652743
title: Materials Data on Mg14TiFe by Materials Project

description: Mg14TiFe 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 TiMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent FeMg10Ti2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Ti2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent TiMg10Fe2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Fe atoms to form MgMg8Ti2Fe2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent TiMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Ti2 cuboctahedra, edges with six MgMg8Ti2Fe2 cuboctahedra, faces with two equivalent TiMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Ti2 cuboctahedra, and faces with six MgMg8Ti2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are one shorter (3.08 Å) and one longer (3.21 Å) Mg–Ti bond lengths. There are one shorter (3.13 Å) and one longer (3.16 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent TiMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Ti2 cuboctahedra, corners with ten MgMg8Ti2Fe2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ti, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.29 Å. The Mg–Ti bond length is 2.97 Å. The Mg–Fe bond length is 2.92 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Fe atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Fe bond length is 2.87 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ti atom to form distorted MgMg11Ti cuboctahedra that share corners with six equivalent MgMg11Ti cuboctahedra, edges with two equivalent TiMg10Fe2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one TiMg10Fe2 cuboctahedra, faces with three equivalent FeMg10Ti2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Ti bond length is 3.02 Å. Ti is bonded to ten Mg and two equivalent Fe atoms to form TiMg10Fe2 cuboctahedra that share corners with six equivalent TiMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Ti2 cuboctahedra, edges with eight MgMg8Ti2Fe2 cuboctahedra, faces with two equivalent FeMg10Ti2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Ti–Fe bond lengths are 3.06 Å. Fe is bonded to ten Mg and two equivalent Ti atoms to form FeMg10Ti2 cuboctahedra that share corners with six equivalent FeMg10Ti2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent TiMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Ti2Fe2 cuboctahedra, faces with two equivalent TiMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.