Materials Data on Tl2Cu(SO3)2 by Materials Project

Abstract

CuTl2(SO3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CuTl2(SO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.57 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom.