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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↗
DOE OSTI2020

Materials Data on Co3Se by Materials Project

Co3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent Se atoms to form distorted CoCo8Se4 cuboctahedra that share corners with twelve equivalent CoCo8Se4 cuboctahedra, edges with eight equivalent SeCo12 cuboctahedra, edges with sixteen equivalent CoCo8Se4 cuboctahedra, faces with four equivalent SeCo12 cuboctahedra, and faces with fourteen equivalent CoCo8Se4 cuboctahedra. All Co–Co bond lengths are 2.52 Å. All Co–Se bond lengths are 2.52 Å. Se is bonded to twelve equivalent Co atoms to form SeCo12 cuboctahedra that share corners with twelve equivalent SeCo12 cuboctahedra, edges with twenty-four equivalent CoCo8Se4 cuboctahedra, faces with six equivalent SeCo12 cuboctahedra, and faces with twelve equivalent CoCo8Se4 cuboctahedra.

36 MATERIALS SCIENCE↗