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Title: Materials Data on Na2B5H5O12 by Materials Project

Abstract

Na2B5H5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.79 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–Omore » bond distances ranging from 1.36–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are five 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 1.00 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one H atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom.« less

Authors:
Publication Date:
Other Number(s):
mp-720406
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2B5H5O12; B-H-Na-O
OSTI Identifier:
1287165
DOI:
https://doi.org/10.17188/1287165

Citation Formats

The Materials Project. Materials Data on Na2B5H5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287165.
The Materials Project. Materials Data on Na2B5H5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1287165
The Materials Project. 2020. "Materials Data on Na2B5H5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1287165. https://www.osti.gov/servlets/purl/1287165. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1287165,
title = {Materials Data on Na2B5H5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2B5H5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.79 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are five 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 1.00 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one H atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom.},
doi = {10.17188/1287165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}