Materials Data on TaTl3(SeS)2 by Materials Project

Abstract

TaTl3(SeS)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of two TaTl3(SeS)2 frameworks. Ta5+ is bonded in a tetrahedral geometry to two equivalent Se2- and two equivalent S2- atoms. Both Ta–Se bond lengths are 2.44 Å. Both Ta–S bond lengths are 2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.26 Å. Both Tl–S bond lengths are 3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.28 Å. Both Tl–S bond lengths are 3.23 Å. Se2- is bonded in a 1-coordinate geometry to one Ta5+ and three Tl1+ atoms. S2- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms.