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Title: Materials Data on ErSeO3F by Materials Project

Abstract

ErSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.64 Å. There are one shorter (2.19 Å) and one longer (2.20 Å) Er–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three 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 1-coordinate geometry to three equivalent Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556999
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; ErSeO3F; Er-F-O-Se
OSTI Identifier:
1269644
DOI:
10.17188/1269644

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ErSeO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269644.
Persson, Kristin, & Project, Materials. Materials Data on ErSeO3F by Materials Project. United States. doi:10.17188/1269644.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ErSeO3F by Materials Project". United States. doi:10.17188/1269644. https://www.osti.gov/servlets/purl/1269644. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269644,
title = {Materials Data on ErSeO3F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ErSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.64 Å. There are one shorter (2.19 Å) and one longer (2.20 Å) Er–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three 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 1-coordinate geometry to three equivalent Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ atoms.},
doi = {10.17188/1269644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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