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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoAsSe by Materials Project

CoAsSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form CoAs3Se3 octahedra that share corners with ten equivalent CoAs3Se3 octahedra, corners with three equivalent AsCo3Se tetrahedra, corners with three equivalent SeCo3As tetrahedra, and an edgeedge with one CoAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are two shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are one shorter (2.38 Å) and two longer (2.43 Å) Co–Se bond lengths. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with four equivalent AsCo3Se tetrahedra, corners with nine equivalent SeCo3As tetrahedra, and an edgeedge with one AsCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The As–Se bond length is 2.50 Å. Se2- is bonded to three equivalent Co3+ and one As1- atom to form distorted SeCo3As tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with six equivalent SeCo3As tetrahedra, and corners with nine equivalent AsCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsSe by Materials Project

CoAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form CoAs3Se3 octahedra that share corners with twelve equivalent CoAs3Se3 octahedra, corners with three equivalent SeCo3As tetrahedra, and corners with three equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.41 Å. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se trigonal pyramids that share corners with three equivalent CoAs3Se3 octahedra, corners with nine equivalent SeCo3As tetrahedra, and corners with six equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Co3+ and one As1- atom to form distorted SeCo3As tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with six equivalent SeCo3As tetrahedra, and corners with nine equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsSe by Materials Project

CoAsSe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent Se2- atoms to form CoAs2Se4 octahedra that share corners with eight equivalent CoAs4Se2 octahedra, corners with two equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.37 Å. In the second Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent Se2- atoms to form CoAs4Se2 octahedra that share corners with eight equivalent CoAs2Se4 octahedra, corners with four equivalent AsCo3As tetrahedra, and edges with two equivalent CoAs4Se2 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–As bond lengths are 2.40 Å. Both Co–Se bond lengths are 2.32 Å. As1- is bonded to three Co3+ and one As1- atom to form distorted AsCo3As tetrahedra that share corners with three CoAs2Se4 octahedra, corners with five equivalent AsCo3As tetrahedra, and an edgeedge with one AsCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The As–As bond length is 2.47 Å. Se2- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗