Materials Data on Cr2CoSeS3 by Materials Project

Cr2CoSeS3 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 CoSe2S2 tetrahedra and edges with six CrSeS5 octahedra. The Cr–Se bond length is 2.52 Å. There are one shorter (2.38 Å) and four longer (2.40 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 CoSe2S2 tetrahedra and edges with six CrSeS5 octahedra. Both Cr–Se bond lengths are 2.53 Å. There are a spread of Cr–S bond distances ranging from 2.37–2.41 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CoSe2S2 tetrahedra that share corners with twelve CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. Both Co–Se bond lengths are 2.30 Å. Both Co–S bond lengths are 2.17 Å. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.21 Å) and two longer (2.23 Å) Co–S bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing SCr3Co tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom.