Materials Data on CoSbS by Materials Project

Abstract

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°.