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Title: Materials Data on CsSiTe3 by Materials Project

Abstract

CsSiTe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.46–2.60 Å. In the second Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.50–2.57 Å. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 4-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. The Te–Te bond length is 2.91 Å. In the third Te+1.67- site, Te+1.67- is bondedmore » in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. In the fifth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-570957
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; CsSiTe3; Cs-Si-Te
OSTI Identifier:
1276021
DOI:
https://doi.org/10.17188/1276021

Citation Formats

The Materials Project. Materials Data on CsSiTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276021.
The Materials Project. Materials Data on CsSiTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1276021
The Materials Project. 2020. "Materials Data on CsSiTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1276021. https://www.osti.gov/servlets/purl/1276021. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1276021,
title = {Materials Data on CsSiTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSiTe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.46–2.60 Å. In the second Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.50–2.57 Å. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 4-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. The Te–Te bond length is 2.91 Å. In the third Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. In the fifth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms.},
doi = {10.17188/1276021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}