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Title: Materials Data on LiCu2PO4 by Materials Project

Abstract

LiCu2PO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight CuO4 tetrahedra. All Li–O bond lengths are 1.97 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent 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. All Cu–O bond lengths are 2.11 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 2.13 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-759287
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:
1291378
DOI:
https://doi.org/10.17188/1291378

Citation Formats

The Materials Project. Materials Data on LiCu2PO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291378.
The Materials Project. Materials Data on LiCu2PO4 by Materials Project. United States. doi:https://doi.org/10.17188/1291378
The Materials Project. 2020. "Materials Data on LiCu2PO4 by Materials Project". United States. doi:https://doi.org/10.17188/1291378. https://www.osti.gov/servlets/purl/1291378. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1291378,
title = {Materials Data on LiCu2PO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2PO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight CuO4 tetrahedra. All Li–O bond lengths are 1.97 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent 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. All Cu–O bond lengths are 2.11 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 2.13 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.},
doi = {10.17188/1291378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}