Materials Data on TlPS3 by Materials Project
TlPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.38–3.79 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.15 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and two equivalent P5+ atoms.
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