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Title: Materials Data on LiCu4(PO4)3 by Materials Project

Abstract

LiCu4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.55 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 a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504260
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; LiCu4(PO4)3; Cu-Li-O-P
OSTI Identifier:
1208633
DOI:
10.17188/1208633

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCu4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208633.
Persson, Kristin, & Project, Materials. Materials Data on LiCu4(PO4)3 by Materials Project. United States. doi:10.17188/1208633.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCu4(PO4)3 by Materials Project". United States. doi:10.17188/1208633. https://www.osti.gov/servlets/purl/1208633. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1208633,
title = {Materials Data on LiCu4(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCu4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.55 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 a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.},
doi = {10.17188/1208633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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