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Title: Materials Data on RbEr3F10 by Materials Project

Abstract

RbEr3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.36 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150more » degrees geometry to two Rb1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one Rb1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the seventh F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555932
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; RbEr3F10; Er-F-Rb
OSTI Identifier:
1269063
DOI:
10.17188/1269063

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbEr3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269063.
Persson, Kristin, & Project, Materials. Materials Data on RbEr3F10 by Materials Project. United States. doi:10.17188/1269063.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbEr3F10 by Materials Project". United States. doi:10.17188/1269063. https://www.osti.gov/servlets/purl/1269063. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269063,
title = {Materials Data on RbEr3F10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbEr3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.36 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one Rb1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the seventh F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra.},
doi = {10.17188/1269063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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