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Title: Materials Data on LiCu2PO4 by Materials Project

Abstract

LiCu2PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.19 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra.more » There are a spread of Cu–O bond distances ranging from 2.00–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.20 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-755366
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; LiCu2PO4; Cu-Li-O-P
OSTI Identifier:
1289961
DOI:
10.17188/1289961

Citation Formats

The Materials Project. Materials Data on LiCu2PO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289961.
The Materials Project. Materials Data on LiCu2PO4 by Materials Project. United States. doi:10.17188/1289961.
The Materials Project. 2020. "Materials Data on LiCu2PO4 by Materials Project". United States. doi:10.17188/1289961. https://www.osti.gov/servlets/purl/1289961. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289961,
title = {Materials Data on LiCu2PO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.19 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.20 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.},
doi = {10.17188/1289961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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