Materials Data on Zn(CuO2)2 by Materials Project

doi:10.17188/1321112

Title: Materials Data on Zn(CuO2)2 by Materials Project

Dataset
Other Related Research

Abstract

Zn(CuO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Cu3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCu3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mvc-4675

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; Zn(CuO2)2; Cu-O-Zn

OSTI Identifier:: 1321112

DOI:: https://doi.org/10.17188/1321112

Citation Formats


                    The Materials Project. Materials Data on Zn(CuO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321112.

Copy to clipboard


                    The Materials Project. Materials Data on Zn(CuO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321112

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Zn(CuO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321112.  https://www.osti.gov/servlets/purl/1321112. Pub date:Wed Jul 22 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1321112,

  title        = {Materials Data on Zn(CuO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(CuO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Cu3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCu3 trigonal pyramids.},

  doi          = {10.17188/1321112},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1321112

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zn(CuO2)2 (SG: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 Zn(CuO2)2 by Materials Project

Dataset The Materials Project

Zn(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.16–2.44 Å. There are two inequivalentmore »« less
Materials Data on Zn(CuO2)2 (SG:59) 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 Zn(CuO2)2 (SG:156) 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 Zn(CuO2)2 (SG:160) 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

Similar Records