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Title: 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 in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and an edgeedge with one CuO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bondedmore » in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-752507
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:
1288615
DOI:
https://doi.org/10.17188/1288615

Citation Formats

The Materials Project. Materials Data on LiCuPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288615.
The Materials Project. Materials Data on LiCuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288615
The Materials Project. 2020. "Materials Data on LiCuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288615. https://www.osti.gov/servlets/purl/1288615. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288615,
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 in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and an edgeedge with one CuO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1288615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}