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Title: Materials Data on NaB2H5O6 by Materials Project

Abstract

NaB2H5O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.46–2.57 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Na–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. 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 geometrymore » to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are five 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 0.99 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 one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent B3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+, one B3+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-706629
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; NaB2H5O6; B-H-Na-O
OSTI Identifier:
1286237
DOI:
10.17188/1286237

Citation Formats

The Materials Project. Materials Data on NaB2H5O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286237.
The Materials Project. Materials Data on NaB2H5O6 by Materials Project. United States. doi:10.17188/1286237.
The Materials Project. 2020. "Materials Data on NaB2H5O6 by Materials Project". United States. doi:10.17188/1286237. https://www.osti.gov/servlets/purl/1286237. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286237,
title = {Materials Data on NaB2H5O6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaB2H5O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.46–2.57 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Na–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. 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 is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are five 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 0.99 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 one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent B3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+, one B3+, and one H1+ atom.},
doi = {10.17188/1286237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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