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Title: Materials Data on SnH12C6(NO2)2 by Materials Project

Abstract

SnC6H12(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NO2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.48 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. Theremore » is one shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn2+ and one C atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one C atom.« less

Publication Date:
Other Number(s):
mp-1201486
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; SnH12C6(NO2)2; C-H-N-O-Sn
OSTI Identifier:
1749645
DOI:
https://doi.org/10.17188/1749645

Citation Formats

The Materials Project. Materials Data on SnH12C6(NO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749645.
The Materials Project. Materials Data on SnH12C6(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749645
The Materials Project. 2020. "Materials Data on SnH12C6(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749645. https://www.osti.gov/servlets/purl/1749645. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1749645,
title = {Materials Data on SnH12C6(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SnC6H12(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NO2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.48 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn2+ and one C atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one C atom.},
doi = {10.17188/1749645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}