Materials Data on CuH8C6(N3O)2 by Materials Project

doi:10.17188/1272805

Title: Materials Data on CuH8C6(N3O)2 by Materials Project

Dataset
Other Related Research

Abstract

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 the second 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 the third C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ andmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-583429

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CuH8C6(N3O)2; C-Cu-H-N-O

OSTI Identifier:: 1272805

DOI:: https://doi.org/10.17188/1272805

Citation Formats


                    The Materials Project. Materials Data on CuH8C6(N3O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272805.

Copy to clipboard


                    The Materials Project. Materials Data on CuH8C6(N3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272805

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CuH8C6(N3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272805.  https://www.osti.gov/servlets/purl/1272805. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1272805,

  title        = {Materials Data on CuH8C6(N3O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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 the second 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 the third C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C2+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Cu2+, one C2+, and one H1+ atom.},

  doi          = {10.17188/1272805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1272805

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Rb2FeH2C5(N3O)2 by Materials Project

Dataset The Materials Project

Rb2FeC5H2(N3O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.04–3.26 Å. The Rb–O bond length is 2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six N3-, one H1+, and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.00–3.42 Å. The Rb–H bond length is 3.03 Å. The Rb–O bond lengthmore »« less
Materials Data on CaH4(N3O)2 by Materials Project

Dataset The Materials Project

CaH4(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaH4(N3O)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four N+0.33- and four O2- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.61 Å. There are a spread of Ca–O bond distances ranging from 2.50–2.65 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the second N+0.33- site, N+0.33- is bondedmore »« less
Materials Data on K2H4PtC6S6(N3O)2 by Materials Project

Dataset The Materials Project

K2PtC6H4S6(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to six N3-, one H1+, and three equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.95–3.24 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.86–3.10 Å. Pt4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.42 Å) and four longer (2.44 Å) Pt–S bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded inmore »« less
Materials Data on CoBr2(N3O)2 by Materials Project

Dataset The Materials Project

CoN5Br2NO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four nitrous acid molecules and two CoN5Br2 ribbons oriented in the (0, 0, 1) direction. In each CoN5Br2 ribbon, Co4+ is bonded in a trigonal bipyramidal geometry to five N+1.67- atoms. There are a spread of Co–N bond distances ranging from 1.56–1.98 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co4+ atom. In the second N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one Co4+ and one Br5+ atom. Themore »« less
Materials Data on CoH8C6(N3O)2 by Materials Project

Dataset The Materials Project

CoC6H8(N3O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CoC6H8(N3O)2 ribbon oriented in the (0, 1, 0) direction. Co2+ is bonded to four N3- and two equivalent O2- atoms to form CoN4O2 octahedra that share corners with two equivalent CH3O tetrahedra. All Co–N bond lengths are 2.08 Å. Both Co–O bond lengths are 2.17 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 (1.18 Å) and one longer (1.31 Å) C–N bond length. In themore »« less

Similar Records