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Title: Materials Data on B10H13I by Materials Project

Abstract

B10H13I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight B10H13I clusters. there are ten inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a water-like geometry to one B+1.20- and two H1+ atoms. The B–B bond length is 1.76 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the sixth B+1.20- site, B+1.20- is bonded in amore » water-like geometry to one B+1.20- and two H1+ atoms. The B–B bond length is 1.76 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the eighth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the ninth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the tenth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to five B+1.20- and one I1- atom. The B–I bond length is 2.19 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. I1- is bonded in a single-bond geometry to one B+1.20- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31003
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; B10H13I; B-H-I
OSTI Identifier:
1205336
DOI:
https://doi.org/10.17188/1205336

Citation Formats

The Materials Project. Materials Data on B10H13I by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1205336.
The Materials Project. Materials Data on B10H13I by Materials Project. United States. doi:https://doi.org/10.17188/1205336
The Materials Project. 2019. "Materials Data on B10H13I by Materials Project". United States. doi:https://doi.org/10.17188/1205336. https://www.osti.gov/servlets/purl/1205336. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1205336,
title = {Materials Data on B10H13I by Materials Project},
author = {The Materials Project},
abstractNote = {B10H13I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight B10H13I clusters. there are ten inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a water-like geometry to one B+1.20- and two H1+ atoms. The B–B bond length is 1.76 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the sixth B+1.20- site, B+1.20- is bonded in a water-like geometry to one B+1.20- and two H1+ atoms. The B–B bond length is 1.76 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the eighth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the ninth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the tenth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to five B+1.20- and one I1- atom. The B–I bond length is 2.19 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. I1- is bonded in a single-bond geometry to one B+1.20- atom.},
doi = {10.17188/1205336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}