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Title: Materials Data on BaNaY(BO3)2 by Materials Project

Abstract

BaNaY(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. There are three shorter (2.68 Å) and three longer (2.83 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, andmore » one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, one Y3+, and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182342
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; BaNaY(BO3)2; B-Ba-Na-O-Y
OSTI Identifier:
1748855
DOI:
https://doi.org/10.17188/1748855

Citation Formats

The Materials Project. Materials Data on BaNaY(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748855.
The Materials Project. Materials Data on BaNaY(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748855
The Materials Project. 2020. "Materials Data on BaNaY(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748855. https://www.osti.gov/servlets/purl/1748855. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748855,
title = {Materials Data on BaNaY(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNaY(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. There are three shorter (2.68 Å) and three longer (2.83 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, one Y3+, and one B3+ atom.},
doi = {10.17188/1748855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}