DOI: 10.17188/1653906
title: Materials Data on Mg14MnFe by Materials Project

description: Mg14MnFe 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 FeMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent MnMg10Fe2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent FeMg10Mn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Fe atoms to form distorted MgMg8Mn2Fe2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Mn2 cuboctahedra, edges with six MgMg8Mn2Fe2 cuboctahedra, faces with two equivalent MnMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mn2 cuboctahedra, and faces with six MgMg8Mn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.14 Å. There are one shorter (3.13 Å) and one longer (3.17 Å) Mg–Mn bond lengths. There are one shorter (3.12 Å) and one longer (3.18 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 MnMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Fe2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Mn, and one Fe atom. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 2.93 Å. The Mg–Fe bond length is 2.92 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with six equivalent MgMg11Mn cuboctahedra, edges with two equivalent MnMg10Fe2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one MnMg10Fe2 cuboctahedra, faces with three equivalent FeMg10Mn2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Mn bond length is 3.00 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Fe atom. The Mg–Fe bond length is 2.95 Å. Mn is bonded to ten Mg and two equivalent Fe atoms to form MnMg10Fe2 cuboctahedra that share corners with six equivalent MnMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Mn2 cuboctahedra, edges with eight MgMg8Mn2Fe2 cuboctahedra, faces with two equivalent FeMg10Mn2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mn–Fe bond lengths are 3.13 Å. Fe is bonded to ten Mg and two equivalent Mn atoms to form FeMg10Mn2 cuboctahedra that share corners with six equivalent FeMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Mn2Fe2 cuboctahedra, faces with two equivalent MnMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.