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Title: Materials Data on Na2BH4ClO4 by Materials Project

Abstract

Na2BH4O4Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–O bond lengths are 2.48 Å. Both Na–Cl bond lengths are 2.86 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 54°. All B–O bond lengths are 1.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one B3+, and one H1+ atom. Cl1- is bonded to four equivalent Na1+ atoms to form distorted corner-sharing ClNa4 trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690684
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; Na2BH4ClO4; B-Cl-H-Na-O
OSTI Identifier:
1284559
DOI:
10.17188/1284559

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2BH4ClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284559.
Persson, Kristin, & Project, Materials. Materials Data on Na2BH4ClO4 by Materials Project. United States. doi:10.17188/1284559.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2BH4ClO4 by Materials Project". United States. doi:10.17188/1284559. https://www.osti.gov/servlets/purl/1284559. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1284559,
title = {Materials Data on Na2BH4ClO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2BH4O4Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–O bond lengths are 2.48 Å. Both Na–Cl bond lengths are 2.86 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 54°. All B–O bond lengths are 1.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one B3+, and one H1+ atom. Cl1- is bonded to four equivalent Na1+ atoms to form distorted corner-sharing ClNa4 trigonal pyramids.},
doi = {10.17188/1284559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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