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Title: Materials Data on CsEr2Cl7 by Materials Project

Abstract

CsEr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.93 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.78 Å. In the second Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.69–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Er3+more » atoms.« less

Publication Date:
Other Number(s):
mp-1213445
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; CsEr2Cl7; Cl-Cs-Er
OSTI Identifier:
1722324
DOI:
https://doi.org/10.17188/1722324

Citation Formats

The Materials Project. Materials Data on CsEr2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722324.
The Materials Project. Materials Data on CsEr2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1722324
The Materials Project. 2020. "Materials Data on CsEr2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1722324. https://www.osti.gov/servlets/purl/1722324. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722324,
title = {Materials Data on CsEr2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsEr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.93 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.78 Å. In the second Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.69–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Er3+ atoms.},
doi = {10.17188/1722324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}