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Title: Materials Data on Cs4ZrO4 by Materials Project

Abstract

Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.52 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.97–3.09 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. All Zr–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Zr4+ atom to form distorted edge-sharing OCs5Zr octahedra. Inmore » the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28543
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; Cs4ZrO4; Cs-O-Zr
OSTI Identifier:
1202647
DOI:
https://doi.org/10.17188/1202647

Citation Formats

The Materials Project. Materials Data on Cs4ZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202647.
The Materials Project. Materials Data on Cs4ZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1202647
The Materials Project. 2020. "Materials Data on Cs4ZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1202647. https://www.osti.gov/servlets/purl/1202647. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202647,
title = {Materials Data on Cs4ZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.52 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.97–3.09 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. All Zr–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Zr4+ atom to form distorted edge-sharing OCs5Zr octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr4+ atom.},
doi = {10.17188/1202647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}