Materials Data on Cs2Th(PS3)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279931· OSTI ID:1279931

Cs2Th(PS3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.09 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.99 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.08 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.84–3.30 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Th–S bond distances ranging from 2.92–3.22 Å. There are six inequivalent P4+ sites. In the first 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 1.98–2.06 Å. 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 2.02–2.07 Å. In the third 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 1.98–2.05 Å. In the fourth 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. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the sixth 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 1.99–2.06 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Th4+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Th4+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, one Th4+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Th4+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P4+ atom. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Th4+, and one P4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, two Th4+, and one P4+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, and one P4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P4+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P4+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1279931
• Report Number(s): mp-640389
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-P-S-Th
Cs2Th(PS3)3
crystal structure