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All sourcesNASA NTRSDOE OSTI
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 CoSe2 by Materials Project

CoSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.40 Å) and four longer (2.41 Å) Co–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSe2 by Materials Project

CoSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent Se2- atoms to form corner-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Co–Se bond lengths are 2.42 Å. Se2- is bonded in a distorted trigonal planar geometry to three equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co9Se8 by Materials Project

Co9Se8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co+1.78+ sites. In the first Co+1.78+ site, Co+1.78+ is bonded to six equivalent Se2- atoms to form corner-sharing CoSe6 octahedra. All Co–Se bond lengths are 2.44 Å. In the second Co+1.78+ site, Co+1.78+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with three equivalent CoSe6 octahedra, corners with six equivalent CoSe4 tetrahedra, and edges with three equivalent CoSe4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.27 Å) and three longer (2.32 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four equivalent Co+1.78+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+1.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSe by Materials Project

CoSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.46 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSe by Materials Project

CoSe is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CoSe sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.31 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗