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Title: Materials Data on Na2B4O17 by Materials Project

Abstract

(Na(BO4)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Na(BO4)2 framework. In the Na(BO4)2 framework, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Both O–O bond lengths are 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.more » The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one B atom.« less

Publication Date:
Other Number(s):
mp-1180840
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; Na2B4O17; B-Na-O
OSTI Identifier:
1677779
DOI:
https://doi.org/10.17188/1677779

Citation Formats

The Materials Project. Materials Data on Na2B4O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677779.
The Materials Project. Materials Data on Na2B4O17 by Materials Project. United States. doi:https://doi.org/10.17188/1677779
The Materials Project. 2019. "Materials Data on Na2B4O17 by Materials Project". United States. doi:https://doi.org/10.17188/1677779. https://www.osti.gov/servlets/purl/1677779. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677779,
title = {Materials Data on Na2B4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {(Na(BO4)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Na(BO4)2 framework. In the Na(BO4)2 framework, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Both O–O bond lengths are 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one B atom.},
doi = {10.17188/1677779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}