Materials Data on LiCu2PO4 by Materials Project
Abstract
LiCu2PO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.18 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-758179
- 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; LiCu2PO4; Cu-Li-O-P
- OSTI Identifier:
- 1291010
- DOI:
- https://doi.org/10.17188/1291010
Citation Formats
The Materials Project. Materials Data on LiCu2PO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291010.
The Materials Project. Materials Data on LiCu2PO4 by Materials Project. United States. doi:https://doi.org/10.17188/1291010
The Materials Project. 2020.
"Materials Data on LiCu2PO4 by Materials Project". United States. doi:https://doi.org/10.17188/1291010. https://www.osti.gov/servlets/purl/1291010. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291010,
title = {Materials Data on LiCu2PO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2PO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.18 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.},
doi = {10.17188/1291010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}