Materials Data on CsTaSe3 by Materials Project
Abstract
CsTaSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cs–Se bond distances ranging from 3.85–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Cs–Se bond distances ranging from 3.84–3.94 Å. In the fourth Cs1+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-685607
- 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; CsTaSe3; Cs-Se-Ta
- OSTI Identifier:
- 1284203
- DOI:
- https://doi.org/10.17188/1284203
Citation Formats
The Materials Project. Materials Data on CsTaSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284203.
The Materials Project. Materials Data on CsTaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1284203
The Materials Project. 2020.
"Materials Data on CsTaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1284203. https://www.osti.gov/servlets/purl/1284203. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1284203,
title = {Materials Data on CsTaSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTaSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cs–Se bond distances ranging from 3.85–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Cs–Se bond distances ranging from 3.84–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.94 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.77 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms.},
doi = {10.17188/1284203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}