Materials Data on CeTl2P2S7 by Materials Project
CeTl2P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.26 Å. There are two inequivalent Tl1+ sites. In the first 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 3.15–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.83 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.03 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, three equivalent Tl1+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Tl1+, and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one Ce3+, three Tl1+, and one P+4.50+ atom.