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Materials Data on HC4NCl2O3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1655821· OSTI ID:1655821
C3NHO3ClCCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethane molecules and four C3NHO3Cl clusters. In each C3NHO3Cl cluster, there are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.22 Å) and one longer (1.37 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.43 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.37 Å. The C–Cl bond length is 1.69 Å. N3- is bonded in a trigonal planar geometry to two C+2.50+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C+2.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. Cl1- is bonded in a single-bond geometry to one C+2.50+ atom.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1655821
Report Number(s):
mp-1212586
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-O
HC4NCl2O3
crystal structure