Materials Data on SrMg14Fe by Materials Project

Abstract

SrMg14Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Fe atoms to form SrMg10Fe2 cuboctahedra that share corners with six equivalent SrMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.32 Å. Both Sr–Fe bond lengths are 3.10 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 SrMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent SrMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.34 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.34 Å. There are one shorter (3.00 Å) and one longer (3.61 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 SrMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.40 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. The Mg–Fe bond length is 3.15 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 3.08 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Sr and eleven Mg atoms. Fe is bonded in a 10-coordinate geometry to two equivalent Sr and ten Mg atoms.