Materials Data on CuH7C3SN3O4 by Materials Project

doi:10.17188/1285986

Title: Materials Data on CuH7C3SN3O4 by Materials Project

Full Record
Other Related Research

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 »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1285986

Report Number(s):: mp-705524

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; CuH7C3SN3O4; C-Cu-H-N-O-S

Citation Formats


                    The Materials Project. Materials Data on CuH7C3SN3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285986.

Copy to clipboard


                    The Materials Project. Materials Data on CuH7C3SN3O4 by Materials Project.  United States.  https://doi.org/10.17188/1285986

Copy to clipboard


                    The Materials Project. 2020.  
        "Materials Data on CuH7C3SN3O4 by Materials Project".  United States.  https://doi.org/10.17188/1285986.  https://www.osti.gov/servlets/purl/1285986.

Copy to clipboard


                    
@article{osti_1285986,

  title        = {Materials Data on CuH7C3SN3O4 by Materials Project},

  author       = {The Materials Project},

  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},

  url          = {https://www.osti.gov/biblio/1285986},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

https://doi.org/10.17188/1285986

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Materials Data on CuH16C6S4(NO)6 by Materials Project

Dataset

(CH3)5Cu2C5N8H10S7O9C2N2H5SNH2NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, ten hydrogen carbon molecules, two C2N2H5S clusters, two Cu2C5N8H10S7O9 clusters, and two NO3 clusters. In each C2N2H5S cluster, there are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.64 Å. The C–S bond length is 1.75 Å. In the second C+3.33+ site, C+3.33+ is bonded in a 2-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 2.11more »« less
https://doi.org/10.17188/1675514

View Dataset
Materials Data on CuH8C6(N3O)2 by Materials Project

Dataset

CuC6H8(N3O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuC6H8(N3O)2 ribbon oriented in the (0, 1, 0) direction. Cu2+ is bonded to four N3- and two equivalent O2- atoms to form CuN4O2 octahedra that share corners with two equivalent CH3O tetrahedra. All Cu–N bond lengths are 1.98 Å. Both Cu–O bond lengths are 2.39 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. In themore »« less
https://doi.org/10.17188/1272805

View Dataset
Materials Data on CuH12C3SN6O7 by Materials Project

Dataset

CuC3N6H12SO7 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CuC3N6H12SO7 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N+1.67- and one O2- atom. Both C–Nmore »« less
https://doi.org/10.17188/1302650

View Dataset
Materials Data on CuH7C4N3O7 by Materials Project

Dataset

CuC4N3H7O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four CuC4N3H7O7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square pyramidal geometry to one N3- and four O2- atoms. The Cu–N bond length is 2.00 Å. There are a spread of Cu–O bond distances ranging from 1.96–2.31 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to one N3- and four O2- atoms. The Cu–N bond length is 1.99 Å. There aremore »« less
https://doi.org/10.17188/1732360

View Dataset
Materials Data on CuH9C3N(ClO)2 by Materials Project

Dataset

CuC3NH9(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuC3NH9(OCl)2 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing CuCl3O2 square pyramids. There are one shorter (1.99 Å) and one longer (2.04 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.24–2.86 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46more »« less
https://doi.org/10.17188/1745288

View Dataset

Similar Records