Materials Data on CoH6(NCl)2 by Materials Project

doi:10.17188/1280381

Title: Materials Data on CoH6(NCl)2 by Materials Project

Dataset
Other Related Research

Abstract

CoH6(NCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two CoH6(NCl)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CoN2Cl4 octahedra. Both Co–N bond lengths are 2.09 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-643913

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; CoH6(NCl)2; Cl-Co-H-N

OSTI Identifier:: 1280381

DOI:: https://doi.org/10.17188/1280381

Citation Formats


                    The Materials Project. Materials Data on CoH6(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280381.

Copy to clipboard


                    The Materials Project. Materials Data on CoH6(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280381

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CoH6(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280381.  https://www.osti.gov/servlets/purl/1280381. Pub date:Fri Jul 17 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1280381,

  title        = {Materials Data on CoH6(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoH6(NCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two CoH6(NCl)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CoN2Cl4 octahedra. Both Co–N bond lengths are 2.09 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.},

  doi          = {10.17188/1280381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1280381

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CoH6(CO3)2 (SG:14) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on CoH6(SeO4)2 by Materials Project

Dataset The Materials Project

CoH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.09 Å) and four longer (2.13 Å) Co–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å)more »« less
Materials Data on CoH6(CO3)2 by Materials Project

Dataset The Materials Project

Co3H14(C3O8)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Co3H14(C3O8)2 sheet oriented in the (-1, 0, 2) direction. In the Co3H14(C3O8)2 sheet, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.04 Å) and two longermore »« less
Materials Data on CoH6(CO3)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on TeSeS(NCl)2 by Materials Project

Dataset The Materials Project

TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.56more »« less

Similar Records