U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiNbCuO4 by Materials Project
Abstract
LiNbCuO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, onemore »
- Publication Date:
- Other Number(s):
- mp-776319
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-Li-Nb-O; LiNbCuO4; crystal structure
- OSTI Identifier:
- 1304225
- DOI:
- https://doi.org/10.17188/1304225
Citation Formats
Materials Data on LiNbCuO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304225.
Materials Data on LiNbCuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1304225
2020.
"Materials Data on LiNbCuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1304225. https://www.osti.gov/servlets/purl/1304225. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304225,
title = {Materials Data on LiNbCuO4 by Materials Project},
abstractNote = {LiNbCuO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1304225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}