Materials Data on La2Fe4Sb5 by Materials Project

Abstract

La2Fe4Sb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.64 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 2-coordinate geometry to two Sb3- atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Fe–Sb bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.65–2.68 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.63–2.69 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Fe+2.25+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Fe+2.25+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to one La3+ and six Fe+2.25+ atoms.