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Title: Materials Data on BH17C5N2 by Materials Project

Abstract

BC5N2H17 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BC5N2H17 clusters. B3+ is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share corners with three CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. There are four inequivalent C+2.80- sites. In the first C+2.80- site, C+2.80- is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with four CH3N tetrahedra. There is one shorter (1.44 Å) and one longer (1.52 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the second C+2.80- site, C+2.80- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C+2.80- site, C+2.80- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH2N2 tetrahedra. The C–Nmore » bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+2.80- site, C+2.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three C+2.80- atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+2.80- atoms. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. The H–C bond length is 1.10 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. The H–C bond length is 1.10 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. The H–C bond length is 1.11 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1194718
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; BH17C5N2; B-C-H-N
OSTI Identifier:
1729419
DOI:
https://doi.org/10.17188/1729419

Citation Formats

The Materials Project. Materials Data on BH17C5N2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729419.
The Materials Project. Materials Data on BH17C5N2 by Materials Project. United States. doi:https://doi.org/10.17188/1729419
The Materials Project. 2019. "Materials Data on BH17C5N2 by Materials Project". United States. doi:https://doi.org/10.17188/1729419. https://www.osti.gov/servlets/purl/1729419. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729419,
title = {Materials Data on BH17C5N2 by Materials Project},
author = {The Materials Project},
abstractNote = {BC5N2H17 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BC5N2H17 clusters. B3+ is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share corners with three CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. There are four inequivalent C+2.80- sites. In the first C+2.80- site, C+2.80- is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with four CH3N tetrahedra. There is one shorter (1.44 Å) and one longer (1.52 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the second C+2.80- site, C+2.80- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C+2.80- site, C+2.80- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH2N2 tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+2.80- site, C+2.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three C+2.80- atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+2.80- atoms. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. The H–C bond length is 1.10 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. The H–C bond length is 1.10 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.80- atom. The H–C bond length is 1.11 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1729419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}