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Title: Materials Data on NaBH8O7 by Materials Project

Abstract

NaBH8O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaBH8O7 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H ismore » bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721727
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; NaBH8O7; B-H-Na-O
OSTI Identifier:
1287406
DOI:
10.17188/1287406

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaBH8O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287406.
Persson, Kristin, & Project, Materials. Materials Data on NaBH8O7 by Materials Project. United States. doi:10.17188/1287406.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaBH8O7 by Materials Project". United States. doi:10.17188/1287406. https://www.osti.gov/servlets/purl/1287406. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287406,
title = {Materials Data on NaBH8O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaBH8O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaBH8O7 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B atom.},
doi = {10.17188/1287406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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