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Title: Materials Data on CuH7C3SN3O4 by Materials Project

Abstract

CuC3H3S(NO)3H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two CuC3H3S(NO)3 ribbons oriented in the (0, 0, 1) direction. In each CuC3H3S(NO)3 ribbon, Cu2+ is bonded in a rectangular see-saw-like geometry to two N3-, one S2-, and one O2- atom. There are one shorter (1.98 Å) and one longer (2.07 Å) Cu–N bond lengths. The Cu–S bond length is 2.32 Å. The Cu–O bond length is 1.95 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.33 Å. The C–S bond length is 1.68 Å. The C–O bond length is 1.37 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.09 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. Theremore » are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C+3.33+, and one N3- atom. The N–N bond length is 1.30 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one N3-, and one O2- atom. The N–O bond length is 1.49 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.33+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C+3.33+ and one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+3.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705524
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; CuH7C3SN3O4; C-Cu-H-N-O-S
OSTI Identifier:
1285986
DOI:
10.17188/1285986

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH7C3SN3O4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285986.
Persson, Kristin, & Project, Materials. Materials Data on CuH7C3SN3O4 by Materials Project. United States. doi:10.17188/1285986.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CuH7C3SN3O4 by Materials Project". United States. doi:10.17188/1285986. https://www.osti.gov/servlets/purl/1285986. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1285986,
title = {Materials Data on CuH7C3SN3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuC3H3S(NO)3H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two CuC3H3S(NO)3 ribbons oriented in the (0, 0, 1) direction. In each CuC3H3S(NO)3 ribbon, Cu2+ is bonded in a rectangular see-saw-like geometry to two N3-, one S2-, and one O2- atom. There are one shorter (1.98 Å) and one longer (2.07 Å) Cu–N bond lengths. The Cu–S bond length is 2.32 Å. The Cu–O bond length is 1.95 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.33 Å. The C–S bond length is 1.68 Å. The C–O bond length is 1.37 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.09 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C+3.33+, and one N3- atom. The N–N bond length is 1.30 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one N3-, and one O2- atom. The N–O bond length is 1.49 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.33+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C+3.33+ and one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+3.33+ atom.},
doi = {10.17188/1285986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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