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Title: Materials Data on Cs2Th(PS3)3 by Materials Project

Abstract

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 themore » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640389
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2Th(PS3)3; Cs-P-S-Th
OSTI Identifier:
1279931
DOI:
10.17188/1279931

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2Th(PS3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279931.
Persson, Kristin, & Project, Materials. Materials Data on Cs2Th(PS3)3 by Materials Project. United States. doi:10.17188/1279931.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2Th(PS3)3 by Materials Project". United States. doi:10.17188/1279931. https://www.osti.gov/servlets/purl/1279931. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279931,
title = {Materials Data on Cs2Th(PS3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1279931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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