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Title: Materials Data on TlGaSe2 by Materials Project

Abstract

TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+more » site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680555
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; TlGaSe2; Ga-Se-Tl
OSTI Identifier:
1283672
DOI:
10.17188/1283672

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlGaSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283672.
Persson, Kristin, & Project, Materials. Materials Data on TlGaSe2 by Materials Project. United States. doi:10.17188/1283672.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlGaSe2 by Materials Project". United States. doi:10.17188/1283672. https://www.osti.gov/servlets/purl/1283672. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283672,
title = {Materials Data on TlGaSe2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.},
doi = {10.17188/1283672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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