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Title: Materials Data on Li2CuPO4 by Materials Project

Abstract

Li2CuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 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 2.09–2.26 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 is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. 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 a mixture of distorted edge and 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 trigonal pyramids.more » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758587
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2CuPO4; Cu-Li-O-P
OSTI Identifier:
1291109
DOI:
10.17188/1291109

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2CuPO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291109.
Persson, Kristin, & Project, Materials. Materials Data on Li2CuPO4 by Materials Project. United States. doi:10.17188/1291109.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li2CuPO4 by Materials Project". United States. doi:10.17188/1291109. https://www.osti.gov/servlets/purl/1291109. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1291109,
title = {Materials Data on Li2CuPO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2CuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 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 2.09–2.26 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 is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. 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 a mixture of distorted edge and 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 trigonal pyramids. 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 = {10.17188/1291109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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