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Title: Materials Data on Li2CuPO4 by Materials Project

Abstract

Li2CuPO4 crystallizes in the orthorhombic Pmn2_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 LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+,more » and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-27047
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; Li2CuPO4; Cu-Li-O-P
OSTI Identifier:
1201279
DOI:
https://doi.org/10.17188/1201279

Citation Formats

The Materials Project. Materials Data on Li2CuPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201279.
The Materials Project. Materials Data on Li2CuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1201279
The Materials Project. 2020. "Materials Data on Li2CuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1201279. https://www.osti.gov/servlets/purl/1201279. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1201279,
title = {Materials Data on Li2CuPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuPO4 crystallizes in the orthorhombic Pmn2_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 LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.},
doi = {10.17188/1201279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}