Materials Data on CoAsSe by Materials Project

Abstract

CoAsSe 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 Se2- atoms to form CoAs3Se3 octahedra that share corners with twelve equivalent CoAs3Se3 octahedra, corners with three equivalent SeCo3As tetrahedra, and corners with three equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.41 Å. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se trigonal pyramids that share corners with three equivalent CoAs3Se3 octahedra, corners with nine equivalent SeCo3As tetrahedra, and corners with six equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Co3+ and one As1- atom to form distorted SeCo3As tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with six equivalent SeCo3As tetrahedra, and corners with nine equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.