U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCuPO4 by Materials Project
Abstract
LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CuO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-761191
- 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; LiCuPO4; Cu-Li-O-P
- OSTI Identifier:
- 1291774
- DOI:
- https://doi.org/10.17188/1291774
Citation Formats
The Materials Project. Materials Data on LiCuPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291774.
The Materials Project. Materials Data on LiCuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1291774
The Materials Project. 2020.
"Materials Data on LiCuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1291774. https://www.osti.gov/servlets/purl/1291774. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291774,
title = {Materials Data on LiCuPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CuO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1291774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}