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Title: Materials Data on AsH12C4I3 by Materials Project

Abstract

(CH3)4As(I)3 crystallizes in the tetragonal P4_2/m space group. The structure is zero-dimensional and consists of ten (CH3)4As clusters and ten I clusters. In each (CH3)4As cluster, C+1.50- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to four equivalent C+1.50- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.99 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707477
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; AsH12C4I3; As-C-H-I
OSTI Identifier:
1286424
DOI:
10.17188/1286424

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AsH12C4I3 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1286424.
Persson, Kristin, & Project, Materials. Materials Data on AsH12C4I3 by Materials Project. United States. doi:10.17188/1286424.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on AsH12C4I3 by Materials Project". United States. doi:10.17188/1286424. https://www.osti.gov/servlets/purl/1286424. Pub date:Tue Jan 06 00:00:00 EST 2015
@article{osti_1286424,
title = {Materials Data on AsH12C4I3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CH3)4As(I)3 crystallizes in the tetragonal P4_2/m space group. The structure is zero-dimensional and consists of ten (CH3)4As clusters and ten I clusters. In each (CH3)4As cluster, C+1.50- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to four equivalent C+1.50- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.99 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom.},
doi = {10.17188/1286424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {1}
}

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