Materials Data on Co3I by Materials Project

Abstract

Co3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Co and four equivalent I atoms to form distorted CoCo4I4 cuboctahedra that share corners with eight equivalent ICo12 cuboctahedra, corners with sixteen CoCo4I4 cuboctahedra, edges with four equivalent ICo12 cuboctahedra, edges with sixteen CoCo4I4 cuboctahedra, and faces with six equivalent CoCo4I4 cuboctahedra. All Co–Co bond lengths are 2.67 Å. All Co–I bond lengths are 2.67 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent I atoms to form distorted CoCo8I4 cuboctahedra that share corners with eight equivalent ICo12 cuboctahedra, corners with twenty CoCo4I4 cuboctahedra, edges with sixteen CoCo4I4 cuboctahedra, faces with four equivalent CoCo8I4 cuboctahedra, and faces with six equivalent ICo12 cuboctahedra. All Co–I bond lengths are 2.69 Å. I is bonded to twelve Co atoms to form ICo12 cuboctahedra that share corners with four equivalent ICo12 cuboctahedra, corners with twenty-four CoCo4I4 cuboctahedra, edges with eight equivalent CoCo4I4 cuboctahedra, edges with eight equivalent ICo12 cuboctahedra, faces with four equivalent ICo12 cuboctahedra, and faces with six equivalent CoCo8I4 cuboctahedra.