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Title: Materials Data on Ta2Se8I by Materials Project

Abstract

(TaSe4)2I crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.62 Å) and four longer (2.73 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.65 Å) and four longer (2.70 Å) Ta–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one I1- atom. The Se–I bond length is 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Se1- atoms.

Authors:
Publication Date:
Other Number(s):
mp-30531
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; Ta2Se8I; I-Se-Ta
OSTI Identifier:
1204930
DOI:
https://doi.org/10.17188/1204930

Citation Formats

The Materials Project. Materials Data on Ta2Se8I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204930.
The Materials Project. Materials Data on Ta2Se8I by Materials Project. United States. doi:https://doi.org/10.17188/1204930
The Materials Project. 2020. "Materials Data on Ta2Se8I by Materials Project". United States. doi:https://doi.org/10.17188/1204930. https://www.osti.gov/servlets/purl/1204930. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204930,
title = {Materials Data on Ta2Se8I by Materials Project},
author = {The Materials Project},
abstractNote = {(TaSe4)2I crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.62 Å) and four longer (2.73 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.65 Å) and four longer (2.70 Å) Ta–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one I1- atom. The Se–I bond length is 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Se1- atoms.},
doi = {10.17188/1204930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}