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Title: Materials Data on Er5B2(O2F3)3 by Materials Project

Abstract

Er5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.56 Å. There are a spread of Er–F bond distances ranging from 2.20–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.41 Å. There are a spread of Er–F bond distances ranging from 2.22–2.50 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.27–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. Inmore » the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199169
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; Er5B2(O2F3)3; B-Er-F-O
OSTI Identifier:
1682732
DOI:
https://doi.org/10.17188/1682732

Citation Formats

The Materials Project. Materials Data on Er5B2(O2F3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682732.
The Materials Project. Materials Data on Er5B2(O2F3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1682732
The Materials Project. 2020. "Materials Data on Er5B2(O2F3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1682732. https://www.osti.gov/servlets/purl/1682732. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1682732,
title = {Materials Data on Er5B2(O2F3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Er5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.56 Å. There are a spread of Er–F bond distances ranging from 2.20–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.41 Å. There are a spread of Er–F bond distances ranging from 2.22–2.50 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.27–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.},
doi = {10.17188/1682732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}