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Title: Materials Data on CsTe7 by Materials Project

Abstract

CsTe7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In themore » seventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. There are fifteen inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 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 one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fourth 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 (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fifth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. 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 2.83–3.76 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 one shorter (2.83 Å) and one longer (3.76 Å) Te–Te bond lengths. In the ninth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.95 Å. In the twelfth 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 (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the thirteenth 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 (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the fourteenth 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 fifteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. The Te–Te bond length is 2.92 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1205022
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsTe7; Cs-Te
OSTI Identifier:
1683741
DOI:
https://doi.org/10.17188/1683741

Citation Formats

The Materials Project. Materials Data on CsTe7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683741.
The Materials Project. Materials Data on CsTe7 by Materials Project. United States. doi:https://doi.org/10.17188/1683741
The Materials Project. 2019. "Materials Data on CsTe7 by Materials Project". United States. doi:https://doi.org/10.17188/1683741. https://www.osti.gov/servlets/purl/1683741. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683741,
title = {Materials Data on CsTe7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTe7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. There are fifteen inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 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 one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fourth 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 (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fifth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. 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 2.83–3.76 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 one shorter (2.83 Å) and one longer (3.76 Å) Te–Te bond lengths. In the ninth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.95 Å. In the twelfth 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 (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the thirteenth 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 (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the fourteenth 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 fifteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. The Te–Te bond length is 2.92 Å.},
doi = {10.17188/1683741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}