Materials Data on Cs3Ta2S11 by Materials Project
Cs3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.99 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Ta5+, and one S+1.18- atom. In the eighth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the eleventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.
- 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:
- 1269164
- Report Number(s):
- mp-556091
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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