Materials Data on La2Fe14B by Materials Project

Abstract

Fe14La2B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of La–Fe bond distances ranging from 3.08–3.31 Å. Both La–B bond lengths are 3.26 Å. In the second La site, La is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of La–Fe bond distances ranging from 3.09–3.39 Å. The La–B bond length is 2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the second Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of corner and face-sharing FeLa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent La, four Fe, and two equivalent B atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two La, seven Fe, and one B atom. The Fe–Fe bond length is 2.56 Å. The Fe–B bond length is 2.12 Å. In the sixth Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with fourteen FeLa2Fe10 cuboctahedra, edges with three FeLa3Fe9 cuboctahedra, and faces with twelve FeLa2Fe10 cuboctahedra. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to three La and six Fe atoms.