Materials Data on Tl2Co2(SO4)3 by Materials Project

Abstract

Co2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Co–O bond lengths. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.90 Å. In the second Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.94 Å. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+, one Tl3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Co4+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one Tl3+, and one S+3.33+ atom.