Materials Data on Zn(CuO2)2 by Materials Project
Abstract
Zn(CuO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.07 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to formmore »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1321535
- Report Number(s):
- mvc-5787
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Zn(CuO2)2; Cu-O-Zn
Citation Formats
The Materials Project. Materials Data on Zn(CuO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321535.
The Materials Project. Materials Data on Zn(CuO2)2 by Materials Project. United States. https://doi.org/10.17188/1321535
The Materials Project. 2020.
"Materials Data on Zn(CuO2)2 by Materials Project". United States. https://doi.org/10.17188/1321535. https://www.osti.gov/servlets/purl/1321535.
@article{osti_1321535,
title = {Materials Data on Zn(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(CuO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.07 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.09 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.49 Å. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.54 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.21–2.48 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1321535},
url = {https://www.osti.gov/biblio/1321535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}