Materials Data on SrTlPS4 by Materials Project

SrTlPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.21–3.54 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 5-coordinate geometry to two equivalent Sr2+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded to one Sr2+, three equivalent Tl1+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SSrTl3P trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tl1+, and one P5+ atom.