Materials Data on CeTl(PS3)2 by Materials Project

Abstract

CeTl(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.99–3.26 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.70 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+, one Tl1+, and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ce3+, two equivalent Tl1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Tl1+, and one P4+ atom.