Materials Data on CoAsSe by Materials Project

Abstract

CoAsSe is Spinel-like structured and crystallizes in the orthorhombic Pbca 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 ten equivalent CoAs3Se3 octahedra, corners with three equivalent AsCo3Se tetrahedra, corners with three equivalent SeCo3As tetrahedra, and an edgeedge with one CoAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are two shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are one shorter (2.38 Å) and two longer (2.43 Å) Co–Se bond lengths. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with four equivalent AsCo3Se tetrahedra, corners with nine equivalent SeCo3As tetrahedra, and an edgeedge with one AsCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The As–Se bond length is 2.50 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 tetrahedra. The corner-sharing octahedra tilt angles range from 71–81°.