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Title: Materials Data on Ta2Ga(ReSe4)2 by Materials Project

Abstract

TaSe2TaGaSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaGaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.53 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaGaSe2 sheet, Ta+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. Ga3+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second Se2- site, Se2- is bonded in amore » 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ga3+ atoms. In the TaSe2 sheet, Ta+3.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218126
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; Ta2Ga(ReSe4)2; Ga-Re-Se-Ta
OSTI Identifier:
1731243
DOI:
https://doi.org/10.17188/1731243

Citation Formats

The Materials Project. Materials Data on Ta2Ga(ReSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731243.
The Materials Project. Materials Data on Ta2Ga(ReSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731243
The Materials Project. 2020. "Materials Data on Ta2Ga(ReSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731243. https://www.osti.gov/servlets/purl/1731243. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1731243,
title = {Materials Data on Ta2Ga(ReSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaSe2TaGaSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaGaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.53 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaGaSe2 sheet, Ta+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. Ga3+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ga3+ atoms. In the TaSe2 sheet, Ta+3.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.},
doi = {10.17188/1731243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}