Materials Data on CsTaSe3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284203
- Report Number(s):
- mp-685607
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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