Materials Data on Cr2FeSeS3 by Materials Project

Abstract

Cr2FeSeS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Se2- and five S2- atoms to form CrSeS5 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. The Cr–Se bond length is 2.59 Å. There are a spread of Cr–S bond distances ranging from 2.28–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to two equivalent Se2- and four S2- atoms to form CrSe2S4 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. Both Cr–Se bond lengths are 2.56 Å. There are a spread of Cr–S bond distances ranging from 2.29–2.51 Å. Fe2+ is bonded to two equivalent Se2- and four S2- atoms to form FeSe2S4 octahedra that share corners with twelve CrSeS5 octahedra, edges with two equivalent FeSe2S4 octahedra, and faces with two CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. Both Fe–Se bond lengths are 2.52 Å. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Fe2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cr3+ and one Fe2+ atom. In the third S2- site, S2- is bonded to three Cr3+ and one Fe2+ atom to form distorted corner-sharing SCr3Fe trigonal pyramids.