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Title: Materials Data on Li3Cu(PO4)2 by Materials Project

Abstract

Li3Cu(PO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.00 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 two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. There are two inequivalent P5+ sites. In the firstmore » P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-26794
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; Li3Cu(PO4)2; Cu-Li-O-P
OSTI Identifier:
1201239
DOI:
10.17188/1201239

Citation Formats

The Materials Project. Materials Data on Li3Cu(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201239.
The Materials Project. Materials Data on Li3Cu(PO4)2 by Materials Project. United States. doi:10.17188/1201239.
The Materials Project. 2020. "Materials Data on Li3Cu(PO4)2 by Materials Project". United States. doi:10.17188/1201239. https://www.osti.gov/servlets/purl/1201239. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201239,
title = {Materials Data on Li3Cu(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu(PO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.00 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 two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–1.97 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 two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom.},
doi = {10.17188/1201239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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