Materials Data on La4Fe(SbS5)2 by Materials Project

Abstract

La4FeSb2S10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.06 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.10–3.32 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.08–3.32 Å. Fe2+ is bonded in a tetrahedral geometry to four S2- atoms. All Fe–S bond lengths are 2.27 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.81 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ and one Sb3+ atom to form distorted corner-sharing SLa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to three La3+ and three Sb3+ atoms to form distorted corner-sharing SLa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom.