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Title: Materials Data on Cs3Te22 by Materials Project

Abstract

Cs3Te22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.12–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.10–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–3.97 Å. There are twenty-two inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.46 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging frommore » 2.82–3.50 Å. In the fourth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.45 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Te–Te bond lengths. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the ninth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.48 Å. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.52 Å. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.46 Å) Te–Te bond lengths. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.86 Å) and one longer (3.43 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the sixteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) Te–Te bond lengths. In the seventeenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the eighteenth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. The Te–Te bond length is 3.12 Å. In the nineteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the twentieth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the twenty-first Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. In the twenty-second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-620471
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; Cs3Te22; Cs-Te
OSTI Identifier:
1278027
DOI:
10.17188/1278027

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3Te22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278027.
Persson, Kristin, & Project, Materials. Materials Data on Cs3Te22 by Materials Project. United States. doi:10.17188/1278027.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3Te22 by Materials Project". United States. doi:10.17188/1278027. https://www.osti.gov/servlets/purl/1278027. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278027,
title = {Materials Data on Cs3Te22 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3Te22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.12–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.10–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–3.97 Å. There are twenty-two inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.46 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.50 Å. In the fourth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.45 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Te–Te bond lengths. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the ninth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.48 Å. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.52 Å. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.46 Å) Te–Te bond lengths. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.86 Å) and one longer (3.43 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the sixteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) Te–Te bond lengths. In the seventeenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the eighteenth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. The Te–Te bond length is 3.12 Å. In the nineteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the twentieth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the twenty-first Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. In the twenty-second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms.},
doi = {10.17188/1278027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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