U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsRe3(Se2Br)2 by Materials Project
Abstract
CsRe3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of edge and corner-sharing ReSe4Br square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.59 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe5 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–Br bond length is 2.61 Å. There are four inequivalent Se2- sites. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202357
- 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; CsRe3(Se2Br)2; Br-Cs-Re-Se
- OSTI Identifier:
- 1740874
- DOI:
- https://doi.org/10.17188/1740874
Citation Formats
The Materials Project. Materials Data on CsRe3(Se2Br)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740874.
The Materials Project. Materials Data on CsRe3(Se2Br)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740874
The Materials Project. 2020.
"Materials Data on CsRe3(Se2Br)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740874. https://www.osti.gov/servlets/purl/1740874. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740874,
title = {Materials Data on CsRe3(Se2Br)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsRe3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of edge and corner-sharing ReSe4Br square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.59 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe5 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–Br bond length is 2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- 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 distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom.},
doi = {10.17188/1740874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}