Materials Data on LaTl2P2S7 by Materials Project

Abstract

LaTl2P2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.27 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.37–3.72 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.21–3.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one La2+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one La2+, three Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La2+, three equivalent Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La2+, three Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one La2+, three Tl1+, and one P5+ atom.