U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V3CuO8 by Materials Project
Abstract
V3CuO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V5+ and one Cu1+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-775644
- 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; V3CuO8; Cu-O-V
- OSTI Identifier:
- 1303314
- DOI:
- https://doi.org/10.17188/1303314
Citation Formats
The Materials Project. Materials Data on V3CuO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1303314.
The Materials Project. Materials Data on V3CuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1303314
The Materials Project. 2020.
"Materials Data on V3CuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1303314. https://www.osti.gov/servlets/purl/1303314. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1303314,
title = {Materials Data on V3CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {V3CuO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V5+ and one Cu1+ atom.},
doi = {10.17188/1303314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}