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Title: Materials Data on Li2Cu5(PO4)4 by Materials Project

Abstract

Li2Cu5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.65 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.28 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.24 Å. There are two inequivalent P5+ sites.more » In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with five CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with five CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-759265
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; Li2Cu5(PO4)4; Cu-Li-O-P
OSTI Identifier:
1291375
DOI:
10.17188/1291375

Citation Formats

The Materials Project. Materials Data on Li2Cu5(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291375.
The Materials Project. Materials Data on Li2Cu5(PO4)4 by Materials Project. United States. doi:10.17188/1291375.
The Materials Project. 2020. "Materials Data on Li2Cu5(PO4)4 by Materials Project". United States. doi:10.17188/1291375. https://www.osti.gov/servlets/purl/1291375. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291375,
title = {Materials Data on Li2Cu5(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.65 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.28 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.24 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 CuO6 octahedra and corners with five CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with five CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom.},
doi = {10.17188/1291375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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