Materials Data on Tl2Co3NiSe4 by Materials Project

Abstract

Co3NiTl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, edges with two equivalent CoSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.36 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.41 Å) and four longer (3.45 Å) Tl–Se bond lengths. Se2- is bonded in a 4-coordinate geometry to three Co+1.33+, one Ni2+, and four equivalent Tl1+ atoms.