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 two equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.02 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 planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-504304
- 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:
- 1261669
- DOI:
- https://doi.org/10.17188/1261669
Citation Formats
Materials Data on LiCuPO4 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1261669.
Materials Data on LiCuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1261669
2017.
"Materials Data on LiCuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1261669. https://www.osti.gov/servlets/purl/1261669. Pub date:Tue Jul 18 04:00:00 UTC 2017
@article{osti_1261669,
title = {Materials Data on LiCuPO4 by 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 two equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.02 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 planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1261669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}