Materials Data on La4Fe(SbSe5)2 by Materials Project

Abstract

La4Fe(SbSe5)2 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 Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.20 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.24–3.46 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.21–3.46 Å. Fe2+ is bonded in a tetrahedral geometry to four Se2- atoms. All Fe–Se bond lengths are 2.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–2.92 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.02 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La3+ and one Sb3+ atom to form distorted SeLa5Sb octahedra that share corners with six SeLa5Sb octahedra and corners with two equivalent SeLa3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–56°. In the second Se2- site, Se2- is bonded to three La3+ and three Sb3+ atoms to form distorted SeLa3Sb3 octahedra that share corners with six SeLa5Sb octahedra, corners with four equivalent SeLa3Sb trigonal pyramids, edges with two equivalent SeLa3Sb trigonal pyramids, and faces with two equivalent SeLa3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–52°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth Se2- site, Se2- is bonded to three La3+ and one Sb3+ atom to form distorted SeLa3Sb trigonal pyramids that share corners with three SeLa5Sb octahedra, corners with four equivalent SeLa3Sb trigonal pyramids, an edgeedge with one SeLa3Sb3 octahedra, edges with two equivalent SeLa3Sb trigonal pyramids, and a faceface with one SeLa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 43–65°.