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Title: Materials Data on LiCuPO4 by Materials Project

Abstract

LiCuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. There are three shorter (1.96 Å) and one longer (2.13 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+,more » and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758828
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; LiCuPO4; Cu-Li-O-P
OSTI Identifier:
1291159
DOI:
10.17188/1291159

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCuPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291159.
Persson, Kristin, & Project, Materials. Materials Data on LiCuPO4 by Materials Project. United States. doi:10.17188/1291159.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCuPO4 by Materials Project". United States. doi:10.17188/1291159. https://www.osti.gov/servlets/purl/1291159. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291159,
title = {Materials Data on LiCuPO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. There are three shorter (1.96 Å) and one longer (2.13 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with four equivalent CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra.},
doi = {10.17188/1291159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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