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Title: Materials Data on Na3B3(HO2)4 by Materials Project

Abstract

Na3B3(HO2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.33–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 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 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to formmore » corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one B3+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1203588
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; Na3B3(HO2)4; B-H-Na-O
OSTI Identifier:
1753947
DOI:
https://doi.org/10.17188/1753947

Citation Formats

The Materials Project. Materials Data on Na3B3(HO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753947.
The Materials Project. Materials Data on Na3B3(HO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1753947
The Materials Project. 2020. "Materials Data on Na3B3(HO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1753947. https://www.osti.gov/servlets/purl/1753947. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753947,
title = {Materials Data on Na3B3(HO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3B3(HO2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.33–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 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 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one B3+, and one H1+ atom.},
doi = {10.17188/1753947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}