U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn(CuO2)2 by Materials Project
Abstract
Zn(CuO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5434
- 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:
- 1321375
- DOI:
- https://doi.org/10.17188/1321375
Citation Formats
The Materials Project. Materials Data on Zn(CuO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321375.
The Materials Project. Materials Data on Zn(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1321375
The Materials Project. 2020.
"Materials Data on Zn(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1321375. https://www.osti.gov/servlets/purl/1321375. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1321375,
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 triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Cu3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCu3 trigonal pyramids.},
doi = {10.17188/1321375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}