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Title: Materials Data on TaSe2 by Materials Project

Abstract

TaSe2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaSe2 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Ta–Se bond lengths. In the second Ta4+ site, Ta4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.40–2.49 Å. In the third Ta4+ site, Ta4+ is bonded to four Se2- atoms to form distorted edge-sharing TaSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.46–2.69 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ta4+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fifth Se2- site, Se2- is bondedmore » in a distorted single-bond geometry to one Ta4+ atom.« less

Publication Date:
Other Number(s):
mp-542621
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; TaSe2; Se-Ta
OSTI Identifier:
1266603
DOI:
https://doi.org/10.17188/1266603

Citation Formats

The Materials Project. Materials Data on TaSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266603.
The Materials Project. Materials Data on TaSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1266603
The Materials Project. 2020. "Materials Data on TaSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1266603. https://www.osti.gov/servlets/purl/1266603. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266603,
title = {Materials Data on TaSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaSe2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaSe2 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Ta–Se bond lengths. In the second Ta4+ site, Ta4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.40–2.49 Å. In the third Ta4+ site, Ta4+ is bonded to four Se2- atoms to form distorted edge-sharing TaSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.46–2.69 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ta4+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta4+ atom.},
doi = {10.17188/1266603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}