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Title: Materials Data on Cs3GeTe3 by Materials Project

Abstract

Cs3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.77–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.74–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.94 Å) and four longer (3.95 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.35 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.64 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids. In the second Te2- site, Te2- ismore » bonded in a 8-coordinate geometry to seven Cs1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1193606
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; Cs3GeTe3; Cs-Ge-Te
OSTI Identifier:
1732554
DOI:
https://doi.org/10.17188/1732554

Citation Formats

The Materials Project. Materials Data on Cs3GeTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732554.
The Materials Project. Materials Data on Cs3GeTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1732554
The Materials Project. 2020. "Materials Data on Cs3GeTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1732554. https://www.osti.gov/servlets/purl/1732554. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1732554,
title = {Materials Data on Cs3GeTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.77–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.74–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.94 Å) and four longer (3.95 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.35 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.64 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids.},
doi = {10.17188/1732554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}