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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTl(PS3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTlP2S7 by Materials Project

CeTlP2S7 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 2.94–3.09 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.51 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ce3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two P5+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗