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Title: Materials Data on ErSeClO3 by Materials Project

Abstract

ErSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing ErCl2O5 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.35 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Er–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms.

Publication Date:
Other Number(s):
mp-23086
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; ErSeClO3; Cl-Er-O-Se
OSTI Identifier:
1199224
DOI:
https://doi.org/10.17188/1199224

Citation Formats

The Materials Project. Materials Data on ErSeClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199224.
The Materials Project. Materials Data on ErSeClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199224
The Materials Project. 2020. "Materials Data on ErSeClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199224. https://www.osti.gov/servlets/purl/1199224. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199224,
title = {Materials Data on ErSeClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing ErCl2O5 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.35 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Er–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms.},
doi = {10.17188/1199224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}