Materials Data on BaMg14Fe by Materials Project

Abstract

BaMg14Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Fe atoms to form BaMg10Fe2 cuboctahedra that share corners with six equivalent BaMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgBa2Mg8Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.28–3.36 Å. Both Ba–Fe bond lengths are 3.09 Å. 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 BaMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent BaMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.36 Å. In the third Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Fe atoms to form distorted MgBa2Mg8Fe2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent BaMg10Fe2 cuboctahedra, edges with two equivalent MgBa2Mg8Fe2 cuboctahedra, faces with two equivalent BaMg10Fe2 cuboctahedra, and faces with four MgBa2Mg8Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.31 Å. There are one shorter (3.13 Å) and one longer (3.49 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 BaMg10Fe2 cuboctahedra, corners with ten MgBa2Mg8Fe2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.40 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba, ten Mg, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. The Mg–Fe bond length is 3.16 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 3.11 Å. The Mg–Fe bond length is 3.06 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Fe is bonded in a 12-coordinate geometry to two equivalent Ba and ten Mg atoms.