U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCuPO4 by Materials Project
Abstract
LiCuPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.96 Å) and four longer (2.22 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-755245
- 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-O-P; LiCuPO4; crystal structure
- OSTI Identifier:
- 1289846
- DOI:
- https://doi.org/10.17188/1289846
Citation Formats
Materials Data on LiCuPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289846.
Materials Data on LiCuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289846
2020.
"Materials Data on LiCuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289846. https://www.osti.gov/servlets/purl/1289846. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1289846,
title = {Materials Data on LiCuPO4 by Materials Project},
abstractNote = {LiCuPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.96 Å) and four longer (2.22 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom.},
doi = {10.17188/1289846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}