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Title: Materials Data on B10H13 by Materials Project

Abstract

B10H13 is alpha U-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four B10H13 clusters. there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry tomore » one B and one H atom. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the ninth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the tenth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom.« less

Publication Date:
Other Number(s):
mp-776402
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; B10H13; B-H
OSTI Identifier:
1304255
DOI:
10.17188/1304255

Citation Formats

The Materials Project. Materials Data on B10H13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304255.
The Materials Project. Materials Data on B10H13 by Materials Project. United States. doi:10.17188/1304255.
The Materials Project. 2020. "Materials Data on B10H13 by Materials Project". United States. doi:10.17188/1304255. https://www.osti.gov/servlets/purl/1304255. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304255,
title = {Materials Data on B10H13 by Materials Project},
author = {The Materials Project},
abstractNote = {B10H13 is alpha U-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four B10H13 clusters. there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the ninth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the tenth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom.},
doi = {10.17188/1304255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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