Materials Data on TaSe3 by Materials Project
Abstract
TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture ofmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29652
- 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; TaSe3; Se-Ta
- OSTI Identifier:
- 1204137
- DOI:
- https://doi.org/10.17188/1204137
Citation Formats
The Materials Project. Materials Data on TaSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204137.
The Materials Project. Materials Data on TaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1204137
The Materials Project. 2020.
"Materials Data on TaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1204137. https://www.osti.gov/servlets/purl/1204137. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204137,
title = {Materials Data on TaSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture of distorted corner and edge-sharing SeTa4 tetrahedra.},
doi = {10.17188/1204137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}