Materials Data on Tl2Co3NiSe4 by Materials Project

Abstract

Co3NiTl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 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 a mixture of edge and corner-sharing 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 and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 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 Se2- atoms. There are four shorter (3.40 Å) and four longer (3.46 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Co+1.33+, two equivalent Ni2+, and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.33+ and four equivalent Tl1+ atoms.