Materials Data on Nb(Cu3O4)2 by Materials Project

doi:10.17188/1754464

Title: Materials Data on Nb(Cu3O4)2 by Materials Project

Dataset
Other Related Research

Abstract

Nb(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nb–O bond lengths are 2.18 Å. Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to one Nb5+ and three equivalent Cu+1.83+ atoms to form a mixture of corner and edge-sharing ONbCu3 tetrahedra.

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-1147615

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; Nb(Cu3O4)2; Cu-Nb-O

OSTI Identifier:: 1754464

DOI:: https://doi.org/10.17188/1754464

Citation Formats


                    The Materials Project. Materials Data on Nb(Cu3O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1754464.

Copy to clipboard


                    The Materials Project. Materials Data on Nb(Cu3O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1754464

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Nb(Cu3O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1754464.  https://www.osti.gov/servlets/purl/1754464. Pub date:Tue May 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1754464,

  title        = {Materials Data on Nb(Cu3O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nb–O bond lengths are 2.18 Å. Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to one Nb5+ and three equivalent Cu+1.83+ atoms to form a mixture of corner and edge-sharing ONbCu3 tetrahedra.},

  doi          = {10.17188/1754464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1754464

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Na(Cu3O4)2 by Materials Project

Dataset The Materials Project

Na(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. O2- is bonded to one Na1+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONaCu3 tetrahedra.
Materials Data on Mn(Cu3O4)2 (SG:225) 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 Cd(Cu3O4)2 by Materials Project

Dataset The Materials Project

Cd(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu+2.33+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing OCdCu3 trigonal pyramids.
Materials Data on Mn(Cu3O4)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 CsIn(Cu3O4)2 by Materials Project

Dataset The Materials Project

CsIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cu2+ atoms to form CsCu12 cuboctahedra that share corners with twelve equivalent CsCu12 cuboctahedra and edges with twenty-four equivalent OInCu3 tetrahedra. All Cs–Cu bond lengths are 3.32 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent Cs1+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Cu2+ and one In3+more »« less

Similar Records