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Title: Materials Data on Ba5B4(O5F)2 by Materials Project

Abstract

Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. Both Ba–F bond lengths are 2.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are one shorter (2.67 Å) and one longer (2.73 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. The Ba–F bond length is 2.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) andmore » one longer (1.46 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-557176
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; Ba5B4(O5F)2; B-Ba-F-O
OSTI Identifier:
1269726
DOI:
https://doi.org/10.17188/1269726

Citation Formats

The Materials Project. Materials Data on Ba5B4(O5F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269726.
The Materials Project. Materials Data on Ba5B4(O5F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269726
The Materials Project. 2020. "Materials Data on Ba5B4(O5F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269726. https://www.osti.gov/servlets/purl/1269726. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269726,
title = {Materials Data on Ba5B4(O5F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. Both Ba–F bond lengths are 2.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are one shorter (2.67 Å) and one longer (2.73 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. The Ba–F bond length is 2.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.46 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},
doi = {10.17188/1269726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}