Materials Data on CsRe3(S2Br)2 by Materials Project
CsRe3(S2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.08 Å. There are a spread of Cs–Br bond distances ranging from 3.70–3.92 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of corner and edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of corner and edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re3+ 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:
- 1283781
- Report Number(s):
- mp-683890
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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