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Title: Materials Data on Cs2Th2P2Se13 by Materials Project

Abstract

Cs2Th2P2Se13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.38 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.15 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.28 Å. There aremore » thirteen inequivalent Se+1.54- sites. In the first Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and two Se+1.54- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Se–Se bond lengths. In the third Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the fifth Se+1.54- site, Se+1.54- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the sixth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom. In the seventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Th4+, one P5+, and one Se+1.54- atom. In the eighth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.44 Å. In the ninth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the tenth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the eleventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one P5+, and one Se+1.54- atom. In the twelfth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the thirteenth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1204762
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; Cs2Th2P2Se13; Cs-P-Se-Th
OSTI Identifier:
1667011
DOI:
https://doi.org/10.17188/1667011

Citation Formats

The Materials Project. Materials Data on Cs2Th2P2Se13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667011.
The Materials Project. Materials Data on Cs2Th2P2Se13 by Materials Project. United States. doi:https://doi.org/10.17188/1667011
The Materials Project. 2019. "Materials Data on Cs2Th2P2Se13 by Materials Project". United States. doi:https://doi.org/10.17188/1667011. https://www.osti.gov/servlets/purl/1667011. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667011,
title = {Materials Data on Cs2Th2P2Se13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Th2P2Se13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.38 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.15 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.28 Å. There are thirteen inequivalent Se+1.54- sites. In the first Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and two Se+1.54- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Se–Se bond lengths. In the third Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the fifth Se+1.54- site, Se+1.54- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the sixth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom. In the seventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Th4+, one P5+, and one Se+1.54- atom. In the eighth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.44 Å. In the ninth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the tenth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the eleventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one P5+, and one Se+1.54- atom. In the twelfth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the thirteenth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom.},
doi = {10.17188/1667011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}