Materials Data on TlPPbS4 by Materials Project
TlPbPS4 crystallizes in the orthorhombic Pnma 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 3.24–3.51 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.43 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Tl1+, one Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+, three equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, two equivalent Pb2+, and one P5+ atom.