U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3Cu5O4 by Materials Project
Abstract
Cs3Cu5O4 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.13 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.86 Å) Cu–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-16543
- 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; Cs3Cu5O4; Cs-Cu-O
- OSTI Identifier:
- 1191988
- DOI:
- https://doi.org/10.17188/1191988
Citation Formats
The Materials Project. Materials Data on Cs3Cu5O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191988.
The Materials Project. Materials Data on Cs3Cu5O4 by Materials Project. United States. doi:https://doi.org/10.17188/1191988
The Materials Project. 2020.
"Materials Data on Cs3Cu5O4 by Materials Project". United States. doi:https://doi.org/10.17188/1191988. https://www.osti.gov/servlets/purl/1191988. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1191988,
title = {Materials Data on Cs3Cu5O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Cu5O4 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.13 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.86 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two Cu1+ atoms to form distorted edge-sharing OCs4Cu2 octahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms.},
doi = {10.17188/1191988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}