Materials Data on CoPS by Materials Project

Abstract

CoSP is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form CoP3S3 octahedra that share corners with twelve equivalent CoP3S3 octahedra, corners with three equivalent PCo3S tetrahedra, and corners with three equivalent SCo3P tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Co–P bond lengths are 2.25 Å. All Co–S bond lengths are 2.27 Å. P1- is bonded to three equivalent Co3+ and one S2- atom to form PCo3S tetrahedra that share corners with three equivalent CoP3S3 octahedra, corners with six equivalent PCo3S tetrahedra, and corners with nine equivalent SCo3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–S bond length is 2.17 Å. S2- is bonded to three equivalent Co3+ and one P1- atom to form SCo3P tetrahedra that share corners with three equivalent CoP3S3 octahedra, corners with six equivalent SCo3P tetrahedra, and corners with nine equivalent PCo3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.