Materials Data on H8C2NCl by Materials Project
Abstract
C2NH8Cl crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of four C2NH8Cl ribbons oriented in the (1, 0, 0) direction. 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. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.03 Å. 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 C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a water-like geometry to two H1+ atoms.
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-697721
- 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; H8C2NCl; C-Cl-H-N
- OSTI Identifier:
- 1285189
- DOI:
- 10.17188/1285189
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on H8C2NCl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285189.
Persson, Kristin, & Project, Materials. Materials Data on H8C2NCl by Materials Project. United States. doi:10.17188/1285189.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on H8C2NCl by Materials Project". United States. doi:10.17188/1285189. https://www.osti.gov/servlets/purl/1285189. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285189,
title = {Materials Data on H8C2NCl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C2NH8Cl crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of four C2NH8Cl ribbons oriented in the (1, 0, 0) direction. 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. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.03 Å. 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 C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a water-like geometry to two H1+ atoms.},
doi = {10.17188/1285189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}