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Title: Materials Data on H8C2BrN by Materials Project

Abstract

C2NH8Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four C2NH8Br ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometrymore » to one N3- and one Br1- atom. The H–Br bond length is 2.29 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.28 Å. Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-758655
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; H8C2BrN; Br-C-H-N
OSTI Identifier:
1291122
DOI:
10.17188/1291122

Citation Formats

The Materials Project. Materials Data on H8C2BrN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291122.
The Materials Project. Materials Data on H8C2BrN by Materials Project. United States. doi:10.17188/1291122.
The Materials Project. 2020. "Materials Data on H8C2BrN by Materials Project". United States. doi:10.17188/1291122. https://www.osti.gov/servlets/purl/1291122. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291122,
title = {Materials Data on H8C2BrN by Materials Project},
author = {The Materials Project},
abstractNote = {C2NH8Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four C2NH8Br ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.29 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.28 Å. Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.},
doi = {10.17188/1291122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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