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Title: Materials Data on H10C3IN by Materials Project

Abstract

C3NH10I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium;hydroiodide molecules. 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. All C–H bond lengths are 1.10 Å. 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. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are six 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 C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometrymore » to one N3- and one I1- atom. The H–I bond length is 2.47 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. I1- is bonded in a distorted single-bond geometry to one H1+ atom.« less

Publication Date:
Other Number(s):
mp-567221
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; H10C3IN; C-H-I-N
OSTI Identifier:
1273761
DOI:
https://doi.org/10.17188/1273761

Citation Formats

The Materials Project. Materials Data on H10C3IN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273761.
The Materials Project. Materials Data on H10C3IN by Materials Project. United States. doi:https://doi.org/10.17188/1273761
The Materials Project. 2020. "Materials Data on H10C3IN by Materials Project". United States. doi:https://doi.org/10.17188/1273761. https://www.osti.gov/servlets/purl/1273761. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1273761,
title = {Materials Data on H10C3IN by Materials Project},
author = {The Materials Project},
abstractNote = {C3NH10I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium;hydroiodide molecules. 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. All C–H bond lengths are 1.10 Å. 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. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are six 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 C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.47 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. I1- is bonded in a distorted single-bond geometry to one H1+ atom.},
doi = {10.17188/1273761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}