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Title: Materials Data on Li2CuP2O7 by Materials Project

Abstract

Li2CuP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.72–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.61 Å. Cu2+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.17–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.06 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one P5+more » atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-758486
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2CuP2O7; Cu-Li-O-P
OSTI Identifier:
1291089
DOI:
https://doi.org/10.17188/1291089

Citation Formats

The Materials Project. Materials Data on Li2CuP2O7 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1291089.
The Materials Project. Materials Data on Li2CuP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1291089
The Materials Project. 2015. "Materials Data on Li2CuP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1291089. https://www.osti.gov/servlets/purl/1291089. Pub date:Tue Sep 15 00:00:00 EDT 2015
@article{osti_1291089,
title = {Materials Data on Li2CuP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.72–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.61 Å. Cu2+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.17–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.06 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms.},
doi = {10.17188/1291089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {9}
}