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Title: Materials Data on Cs3ErO3 by Materials Project

Abstract

Cs3ErO3 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 to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent ErO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.62 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 2.84–3.38 Å. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Er3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Er3+more » atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.« less

Publication Date:
Other Number(s):
mp-1178430
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; Cs3ErO3; Cs-Er-O
OSTI Identifier:
1677683
DOI:
https://doi.org/10.17188/1677683

Citation Formats

The Materials Project. Materials Data on Cs3ErO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677683.
The Materials Project. Materials Data on Cs3ErO3 by Materials Project. United States. doi:https://doi.org/10.17188/1677683
The Materials Project. 2019. "Materials Data on Cs3ErO3 by Materials Project". United States. doi:https://doi.org/10.17188/1677683. https://www.osti.gov/servlets/purl/1677683. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677683,
title = {Materials Data on Cs3ErO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3ErO3 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 to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent ErO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.62 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 2.84–3.38 Å. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Er3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.},
doi = {10.17188/1677683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}