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Title: Materials Data on Na3Zn(BO2)5 by Materials Project

Abstract

Na3ZnB5O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are five 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 1.35–1.41 Å. In the second 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 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonalmore » planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the fifth 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 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1020160
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; Na3Zn(BO2)5; B-Na-O-Zn
OSTI Identifier:
1350710
DOI:
10.17188/1350710

Citation Formats

The Materials Project. Materials Data on Na3Zn(BO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350710.
The Materials Project. Materials Data on Na3Zn(BO2)5 by Materials Project. United States. doi:10.17188/1350710.
The Materials Project. 2020. "Materials Data on Na3Zn(BO2)5 by Materials Project". United States. doi:10.17188/1350710. https://www.osti.gov/servlets/purl/1350710. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1350710,
title = {Materials Data on Na3Zn(BO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3ZnB5O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are five 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 1.35–1.41 Å. In the second 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 1.33–1.42 Å. In the third 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 1.34–1.42 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the fifth 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 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.},
doi = {10.17188/1350710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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