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Title: Materials Data on Cs6Fe2O5 by Materials Project

Abstract

Cs6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.44 Å) Cs–O bond lengths. 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 3.10–3.49 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 3.06–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.96 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å)more » Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-1105876
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; Cs6Fe2O5; Cs-Fe-O
OSTI Identifier:
1738744
DOI:
https://doi.org/10.17188/1738744

Citation Formats

The Materials Project. Materials Data on Cs6Fe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738744.
The Materials Project. Materials Data on Cs6Fe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1738744
The Materials Project. 2020. "Materials Data on Cs6Fe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1738744. https://www.osti.gov/servlets/purl/1738744. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1738744,
title = {Materials Data on Cs6Fe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.44 Å) Cs–O bond lengths. 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 3.10–3.49 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 3.06–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.96 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.},
doi = {10.17188/1738744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}