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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoAsS by Materials Project

CoAsS 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 S2- atoms to form CoAs3S3 octahedra that share corners with twelve equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, and corners with three equivalent SCo3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.29 Å. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, and corners with nine equivalent SCo3As tetrahedra. The corner-sharing octahedral tilt angles are 79°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, and corners with nine equivalent AsCo3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsS by Materials Project

CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent S2- atoms to form corner-sharing CoAs4S2 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.32 Å) and two longer (2.34 Å) Co–As bond lengths. Both Co–S bond lengths are 2.25 Å. In the second Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent S2- atoms to form corner-sharing CoAs2S4 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. Both Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.35 Å. As1- is bonded in a 4-coordinate geometry to three Co3+ and one As1- atom. The As–As bond length is 2.39 Å. S2- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsS by Materials Project

CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with twelve equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, and corners with three equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are one shorter (2.36 Å) and two longer (2.37 Å) Co–As bond lengths. There are two shorter (2.28 Å) and one longer (2.29 Å) Co–S bond lengths. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, and corners with nine equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. The As–S bond length is 2.32 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, and corners with nine equivalent AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 77–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsS by Materials Project

CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with eight equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, corners with three equivalent SCo3As tetrahedra, and edges with two equivalent CoAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.33 Å) and two longer (2.34 Å) Co–As bond lengths. There are one shorter (2.25 Å) and two longer (2.30 Å) Co–S bond lengths. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, corners with seven equivalent SCo3As tetrahedra, and an edgeedge with one SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. The As–S bond length is 2.36 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, corners with seven equivalent AsCo3S tetrahedra, and an edgeedge with one AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 73–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsS by Materials Project

CoAsS crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one CoAsS sheet oriented in the (0, 1, 0) direction. Co3+ is bonded in a 5-coordinate geometry to three equivalent As1- and two equivalent S2- atoms. There are a spread of Co–As bond distances ranging from 2.34–2.46 Å. There are one shorter (2.14 Å) and one longer (2.20 Å) Co–S bond lengths. As1- is bonded in a 4-coordinate geometry to three equivalent Co3+ and one S2- atom. The As–S bond length is 2.40 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one As1- atom.

36 MATERIALS SCIENCE↗