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Title: Materials Data on Er3O2F5 by Materials Project

Abstract

Er3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.26 Å) and two longer (2.32 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.26–2.50 Å. O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-560114
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; Er3O2F5; Er-F-O
OSTI Identifier:
1271271
DOI:
https://doi.org/10.17188/1271271

Citation Formats

The Materials Project. Materials Data on Er3O2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271271.
The Materials Project. Materials Data on Er3O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1271271
The Materials Project. 2020. "Materials Data on Er3O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1271271. https://www.osti.gov/servlets/purl/1271271. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1271271,
title = {Materials Data on Er3O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.26 Å) and two longer (2.32 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.26–2.50 Å. O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.},
doi = {10.17188/1271271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}