skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3Cu3(PO4)2 by Materials Project

Abstract

Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm 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 four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are two 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 2.05–2.15 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4more » tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.22 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 six LiO4 tetrahedra and corners with six 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 six LiO4 tetrahedra and corners with six CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with ten OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-756007
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; Li3Cu3(PO4)2; Cu-Li-O-P
OSTI Identifier:
1290291
DOI:
10.17188/1290291

Citation Formats

The Materials Project. Materials Data on Li3Cu3(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290291.
The Materials Project. Materials Data on Li3Cu3(PO4)2 by Materials Project. United States. doi:10.17188/1290291.
The Materials Project. 2020. "Materials Data on Li3Cu3(PO4)2 by Materials Project". United States. doi:10.17188/1290291. https://www.osti.gov/servlets/purl/1290291. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290291,
title = {Materials Data on Li3Cu3(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm 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 four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are two 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 2.05–2.15 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.22 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 six LiO4 tetrahedra and corners with six 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 six LiO4 tetrahedra and corners with six CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with ten OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.},
doi = {10.17188/1290291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: