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Title: Materials Data on SbH12C5N3Cl4 by Materials Project

Abstract

C5SbN3H12Cl4 is beta-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C5SbN3H12Cl4 clusters. there are ten inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the fourth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å.more » There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the seventh C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two N3- and four Cl1- atoms to form edge-sharing SbN2Cl4 octahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sb–N bond lengths. There are two shorter (2.42 Å) and two longer (2.44 Å) Sb–Cl bond lengths. In the second Sb3- site, Sb3- is bonded to two N3- and four Cl1- atoms to form edge-sharing SbN2Cl4 octahedra. There are one shorter (2.13 Å) and one longer (2.14 Å) Sb–N bond lengths. There are three shorter (2.42 Å) and one longer (2.43 Å) Sb–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C+0.80+ and two Sb3- atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C+0.80+ and two Sb3- atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom.« less

Publication Date:
Other Number(s):
mp-601211
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; SbH12C5N3Cl4; C-Cl-H-N-Sb
OSTI Identifier:
1272554
DOI:
10.17188/1272554

Citation Formats

The Materials Project. Materials Data on SbH12C5N3Cl4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1272554.
The Materials Project. Materials Data on SbH12C5N3Cl4 by Materials Project. United States. doi:10.17188/1272554.
The Materials Project. 2014. "Materials Data on SbH12C5N3Cl4 by Materials Project". United States. doi:10.17188/1272554. https://www.osti.gov/servlets/purl/1272554. Pub date:Tue Feb 18 00:00:00 EST 2014
@article{osti_1272554,
title = {Materials Data on SbH12C5N3Cl4 by Materials Project},
author = {The Materials Project},
abstractNote = {C5SbN3H12Cl4 is beta-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C5SbN3H12Cl4 clusters. there are ten inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the fourth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the seventh C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C+0.80+ site, C+0.80+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two N3- and four Cl1- atoms to form edge-sharing SbN2Cl4 octahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sb–N bond lengths. There are two shorter (2.42 Å) and two longer (2.44 Å) Sb–Cl bond lengths. In the second Sb3- site, Sb3- is bonded to two N3- and four Cl1- atoms to form edge-sharing SbN2Cl4 octahedra. There are one shorter (2.13 Å) and one longer (2.14 Å) Sb–N bond lengths. There are three shorter (2.42 Å) and one longer (2.43 Å) Sb–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C+0.80+ and two Sb3- atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C+0.80+ and two Sb3- atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80+ atoms. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom.},
doi = {10.17188/1272554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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