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DOE OSTI2020

Materials Data on Co3Se4 by Materials Project

Co3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.35–2.49 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are four shorter (2.44 Å) and two longer (2.45 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Se4 by Materials Project

Co3Se4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four equivalent Se2- atoms to form corner-sharing CoSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–Se bond lengths are 2.26 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with six equivalent CoSe4 tetrahedra and edges with six equivalent CoSe6 octahedra. All Co–Se bond lengths are 2.39 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Se4(ClO5)2 by Materials Project

Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing CoCl2O4 octahedra. All Co–O bond lengths are 2.11 Å. Both Co–Cl bond lengths are 2.43 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CoCl2O4 octahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.51 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Co2+ atoms.

36 MATERIALS SCIENCE↗