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Title: Materials Data on CsGaTe2 by Materials Project

Abstract

CsGaTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.32 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and twomore » equivalent Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded to four Cs1+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 8°.« less

Authors:
Publication Date:
Other Number(s):
mp-17688
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; CsGaTe2; Cs-Ga-Te
OSTI Identifier:
1192630
DOI:
https://doi.org/10.17188/1192630

Citation Formats

The Materials Project. Materials Data on CsGaTe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192630.
The Materials Project. Materials Data on CsGaTe2 by Materials Project. United States. doi:https://doi.org/10.17188/1192630
The Materials Project. 2020. "Materials Data on CsGaTe2 by Materials Project". United States. doi:https://doi.org/10.17188/1192630. https://www.osti.gov/servlets/purl/1192630. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192630,
title = {Materials Data on CsGaTe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGaTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.32 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded to four Cs1+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 8°.},
doi = {10.17188/1192630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}