Materials Data on Cs4Tc6S13 by Materials Project
Cs4Tc6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.99 Å. There are a spread of Cs–S bond distances ranging from 3.41–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.37–3.69 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.58 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.48 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tc+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Tc+3.67+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Tc+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.
- 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:
- 1276663
- Report Number(s):
- mp-579058
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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