Materials Data on Cs3Cu2Br5 by Materials Project
Abstract
Cs3Cu2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.71–4.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.39–2.69 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-582423
- 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; Cs3Cu2Br5; Br-Cs-Cu
- OSTI Identifier:
- 1276977
- DOI:
- https://doi.org/10.17188/1276977
Citation Formats
The Materials Project. Materials Data on Cs3Cu2Br5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276977.
The Materials Project. Materials Data on Cs3Cu2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1276977
The Materials Project. 2020.
"Materials Data on Cs3Cu2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1276977. https://www.osti.gov/servlets/purl/1276977. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1276977,
title = {Materials Data on Cs3Cu2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Cu2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.71–4.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.39–2.69 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and two Cu1+ atoms.},
doi = {10.17188/1276977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}