DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-16543
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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 = {2020},
month = {4}
}