Materials Data on Cr2FeSeS3 by Materials Project

Cr2FeSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 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 FeSe2S2 tetrahedra and edges with six CrSeS5 octahedra. The Cr–Se bond length is 2.52 Å. There are one shorter (2.42 Å) and four longer (2.44 Å) Cr–S bond lengths. 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 FeSe2S2 tetrahedra and edges with six CrSeS5 octahedra. Both Cr–Se bond lengths are 2.53 Å. There are one shorter (2.42 Å) and three longer (2.43 Å) Cr–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form FeSe2S2 tetrahedra that share corners with twelve CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. Both Fe–Se bond lengths are 2.40 Å. Both Fe–S bond lengths are 2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.34 Å) and two longer (2.36 Å) Fe–S bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Fe2+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe2+ atom.