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Title: Materials Data on Na(BH)5 by Materials Project

Abstract

Na2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four boranediylradical molecules and two Na2(BH)9 ribbons oriented in the (1, 0, 0) direction. In each Na2(BH)9 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.09–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Na–H bond distances ranging from 2.40–2.70 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fifthmore » B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two Na and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent Na and one B atom. In the third H site, H is bonded in a 2-coordinate geometry to two Na and one B atom. In the fourth H site, H is bonded in a linear geometry to one Na and one B atom. In the fifth H site, H is bonded in a linear geometry to one Na and one B atom. In the sixth H site, H is bonded in a distorted water-like geometry to one Na and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to two Na and one B atom. In the eighth H site, H is bonded in a single-bond geometry to one Na and one B atom. In the ninth H site, H is bonded in a distorted single-bond geometry to one Na and one B atom.« less

Publication Date:
Other Number(s):
mp-776332
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; Na(BH)5; B-H-Na
OSTI Identifier:
1304232
DOI:
10.17188/1304232

Citation Formats

The Materials Project. Materials Data on Na(BH)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304232.
The Materials Project. Materials Data on Na(BH)5 by Materials Project. United States. doi:10.17188/1304232.
The Materials Project. 2020. "Materials Data on Na(BH)5 by Materials Project". United States. doi:10.17188/1304232. https://www.osti.gov/servlets/purl/1304232. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304232,
title = {Materials Data on Na(BH)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four boranediylradical molecules and two Na2(BH)9 ribbons oriented in the (1, 0, 0) direction. In each Na2(BH)9 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.09–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Na–H bond distances ranging from 2.40–2.70 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two Na and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent Na and one B atom. In the third H site, H is bonded in a 2-coordinate geometry to two Na and one B atom. In the fourth H site, H is bonded in a linear geometry to one Na and one B atom. In the fifth H site, H is bonded in a linear geometry to one Na and one B atom. In the sixth H site, H is bonded in a distorted water-like geometry to one Na and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to two Na and one B atom. In the eighth H site, H is bonded in a single-bond geometry to one Na and one B atom. In the ninth H site, H is bonded in a distorted single-bond geometry to one Na and one B atom.},
doi = {10.17188/1304232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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