Materials Data on TlSnPS4 by Materials Project

Abstract

TlSnPS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.57 Å. Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.24 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Tl1+, one Sn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Sn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent Sn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, two equivalent Sn2+, and one P5+ atom.