Materials Data on La6AlFe13 by Materials Project

Abstract

La6Fe13Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.38 Å. Both La–Al bond lengths are 3.39 Å. In the second La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.10–3.28 Å. The La–Al bond length is 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted corner and face-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of corner and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.58 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Al is bonded in a distorted q6 geometry to ten La atoms.