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Title: Materials Data on BaZnBO3F by Materials Project

Abstract

BaZnBO3F crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–F bond lengths are 2.96 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form corner-sharing ZnO3F2 trigonal bipyramids. All Zn–O bond lengths are 1.98 Å. Both Zn–F bond lengths are 2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent Ba2+ and two equivalent Zn2+ atoms to form distorted corner-sharing FBa3Zn2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1077866
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; BaZnBO3F; B-Ba-F-O-Zn
OSTI Identifier:
1743982
DOI:
https://doi.org/10.17188/1743982

Citation Formats

The Materials Project. Materials Data on BaZnBO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743982.
The Materials Project. Materials Data on BaZnBO3F by Materials Project. United States. doi:https://doi.org/10.17188/1743982
The Materials Project. 2020. "Materials Data on BaZnBO3F by Materials Project". United States. doi:https://doi.org/10.17188/1743982. https://www.osti.gov/servlets/purl/1743982. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743982,
title = {Materials Data on BaZnBO3F by Materials Project},
author = {The Materials Project},
abstractNote = {BaZnBO3F crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–F bond lengths are 2.96 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form corner-sharing ZnO3F2 trigonal bipyramids. All Zn–O bond lengths are 1.98 Å. Both Zn–F bond lengths are 2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent Ba2+ and two equivalent Zn2+ atoms to form distorted corner-sharing FBa3Zn2 trigonal bipyramids.},
doi = {10.17188/1743982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}