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Title: Materials Data on Li2CuP2O7 by Materials Project

Abstract

Li2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

Publication Date:
Other Number(s):
mp-6412
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; Li2CuP2O7; Cu-Li-O-P
OSTI Identifier:
1272943
DOI:
10.17188/1272943

Citation Formats

The Materials Project. Materials Data on Li2CuP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272943.
The Materials Project. Materials Data on Li2CuP2O7 by Materials Project. United States. doi:10.17188/1272943.
The Materials Project. 2020. "Materials Data on Li2CuP2O7 by Materials Project". United States. doi:10.17188/1272943. https://www.osti.gov/servlets/purl/1272943. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272943,
title = {Materials Data on Li2CuP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.},
doi = {10.17188/1272943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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