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Title: Materials Data on Yb5B2(O2F3)3 by Materials Project

Abstract

Yb5(BO3)2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Yb–O bond lengths. There are a spread of Yb–F bond distances ranging from 2.19–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Yb–O bond distances ranging from 2.50–2.75 Å. There are a spread of Yb–F bond distances ranging from 2.20–2.76 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.32 Å) and two longer (2.50 Å) Yb–O bond lengths. There are one shorter (2.10 Å) and two longer (2.36 Å) Yb–F bond lengths. B3+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.42 Å) and one longer (1.43 Å) B–O bond length. The B–F bond length is 1.49 Å. There are three inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198486
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; Yb5B2(O2F3)3; B-F-O-Yb
OSTI Identifier:
1689710
DOI:
https://doi.org/10.17188/1689710

Citation Formats

The Materials Project. Materials Data on Yb5B2(O2F3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689710.
The Materials Project. Materials Data on Yb5B2(O2F3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1689710
The Materials Project. 2020. "Materials Data on Yb5B2(O2F3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1689710. https://www.osti.gov/servlets/purl/1689710. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1689710,
title = {Materials Data on Yb5B2(O2F3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb5(BO3)2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Yb–O bond lengths. There are a spread of Yb–F bond distances ranging from 2.19–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Yb–O bond distances ranging from 2.50–2.75 Å. There are a spread of Yb–F bond distances ranging from 2.20–2.76 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.32 Å) and two longer (2.50 Å) Yb–O bond lengths. There are one shorter (2.10 Å) and two longer (2.36 Å) Yb–F bond lengths. B3+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.42 Å) and one longer (1.43 Å) B–O bond length. The B–F bond length is 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms.},
doi = {10.17188/1689710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}