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Title: Materials Data on B5H7S by Materials Project

Abstract

B5H7S is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H7S clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There is two shorter (1.77 Å) and three longer (1.78 Å) B–B bond length. The B–S bond length is 1.86 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. The B–S bond length is 1.87 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fifth B+0.60- site, B+0.60- is bonded in a water-like geometry to two B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B+0.60-more » site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to one B+0.60- and three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the tenth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.34 Å. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom.« less

Publication Date:
Other Number(s):
mp-1197387
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; B5H7S; B-H-S
OSTI Identifier:
1682789
DOI:
https://doi.org/10.17188/1682789

Citation Formats

The Materials Project. Materials Data on B5H7S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682789.
The Materials Project. Materials Data on B5H7S by Materials Project. United States. doi:https://doi.org/10.17188/1682789
The Materials Project. 2019. "Materials Data on B5H7S by Materials Project". United States. doi:https://doi.org/10.17188/1682789. https://www.osti.gov/servlets/purl/1682789. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682789,
title = {Materials Data on B5H7S by Materials Project},
author = {The Materials Project},
abstractNote = {B5H7S is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H7S clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There is two shorter (1.77 Å) and three longer (1.78 Å) B–B bond length. The B–S bond length is 1.86 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. The B–S bond length is 1.87 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fifth B+0.60- site, B+0.60- is bonded in a water-like geometry to two B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to one B+0.60- and three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the tenth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.34 Å. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom.},
doi = {10.17188/1682789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}