Materials Data on CoPSe by Materials Project

Abstract

CoPSe 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 Se2- atoms to form CoP3Se3 octahedra that share corners with twelve equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, and corners with three equivalent SeCo3P tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Co–P bond lengths are 2.28 Å. All Co–Se bond lengths are 2.39 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent PCo3Se tetrahedra, and corners with nine equivalent SeCo3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–Se bond length is 2.33 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedral tilt angles are 80°.