Materials Data on La6Al3Fe11 by Materials Project

Abstract

La6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.20 Å. There are a spread of La–Al bond distances ranging from 3.33–3.38 Å. In the second 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 3.04–3.37 Å. Both La–Al bond lengths are 3.41 Å. In the third La site, La is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.08–3.30 Å. The La–Al bond length is 3.46 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Fe bond lengths. There are four shorter (3.28 Å) and one longer (3.44 Å) La–Al bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. There are one shorter (2.53 Å) and two longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with seven FeLa3Fe9 cuboctahedra, edges with four equivalent FeLa2AlFe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the third Fe site, Fe is bonded to two La, nine Fe, and one Al atom to form FeLa2AlFe9 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra, edges with two equivalent FeLa3Fe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form FeAl2Fe10 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra and faces with fourteen FeLa3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.72 Å.