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Title: Materials Data on H12C4Se(NO)2 by Materials Project

Abstract

C4H12Se(NO)2 is Hg_xSn-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4H12Se(NO)2 clusters. there are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal non-coplanar geometry to two C and one Se2- atom. The N–Se bond length is 1.87 Å. There are six 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 inmore » 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. Se2- is bonded to two equivalent N3- and two equivalent O2- atoms to form SeN2O2 tetrahedra that share corners with four CH3N tetrahedra. Both Se–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Se2- atom.« less

Publication Date:
Other Number(s):
mp-1195839
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; H12C4Se(NO)2; C-H-N-O-Se
OSTI Identifier:
1749478
DOI:
https://doi.org/10.17188/1749478

Citation Formats

The Materials Project. Materials Data on H12C4Se(NO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749478.
The Materials Project. Materials Data on H12C4Se(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749478
The Materials Project. 2020. "Materials Data on H12C4Se(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749478. https://www.osti.gov/servlets/purl/1749478. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749478,
title = {Materials Data on H12C4Se(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C4H12Se(NO)2 is Hg_xSn-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4H12Se(NO)2 clusters. there are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal non-coplanar geometry to two C and one Se2- atom. The N–Se bond length is 1.87 Å. There are six 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. Se2- is bonded to two equivalent N3- and two equivalent O2- atoms to form SeN2O2 tetrahedra that share corners with four CH3N tetrahedra. Both Se–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1749478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}