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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Hausmannite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form CoSb3S3 octahedra that share corners with eight equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and edges with two equivalent CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.49 Å) and two longer (2.50 Å) Co–Sb bond lengths. There are one shorter (2.28 Å) and two longer (2.35 Å) Co–S bond lengths. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, corners with seven equivalent SCo3Sb tetrahedra, and an edgeedge with one SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The Sb–S bond length is 2.58 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SCo3Sb tetrahedra, corners with seven equivalent SbCo3S tetrahedra, and an edgeedge with one SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 72–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with ten equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and an edgeedge with one CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Co–Sb bond distances ranging from 2.53–2.57 Å. There are a spread of Co–S bond distances ranging from 2.28–2.31 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, and corners with nine equivalent SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 73–82°. The Sb–S bond length is 2.55 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with four equivalent SCo3Sb tetrahedra, corners with nine equivalent SbCo3S tetrahedra, and an edgeedge with one SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with ten equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and an edgeedge with one CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Co–Sb bond distances ranging from 2.52–2.56 Å. There are a spread of Co–S bond distances ranging from 2.28–2.36 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with four equivalent SbCo3S tetrahedra, corners with nine equivalent SCo3Sb tetrahedra, and an edgeedge with one SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 74–87°. The Sb–S bond length is 2.55 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SCo3Sb tetrahedra, and corners with nine equivalent SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with twelve equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, and corners with three equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–Sb bond lengths are 2.53 Å. All Co–S bond lengths are 2.33 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, and corners with nine equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Sb–S bond length is 2.53 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb trigonal pyramids that share corners with three equivalent CoSb3S3 octahedra, corners with nine equivalent SbCo3S tetrahedra, and corners with six equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗