Materials Data on KTl4(CoSe)10 by Materials Project

Abstract

KTl4(CoSe)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.40 Å. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.34 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.41 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+1.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms.