Materials Data on CoSI by Materials Project

Abstract

CoSI is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co3+ is bonded in a body-centered cubic geometry to four equivalent S2- and four equivalent I1- atoms. All Co–S bond lengths are 2.72 Å. All Co–I bond lengths are 2.72 Å. S2- is bonded to four equivalent Co3+ atoms to form SCo4 tetrahedra that share corners with four equivalent ICo4 tetrahedra, corners with twelve equivalent SCo4 tetrahedra, and edges with six equivalent ICo4 tetrahedra. I1- is bonded to four equivalent Co3+ atoms to form ICo4 tetrahedra that share corners with four equivalent SCo4 tetrahedra, corners with twelve equivalent ICo4 tetrahedra, and edges with six equivalent SCo4 tetrahedra.