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Title: Materials Data on Na2LiCuP2O7 by Materials Project

Abstract

Na2LiCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.09–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-776424
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; Na2LiCuP2O7; Cu-Li-Na-O-P
OSTI Identifier:
1304264
DOI:
10.17188/1304264

Citation Formats

The Materials Project. Materials Data on Na2LiCuP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304264.
The Materials Project. Materials Data on Na2LiCuP2O7 by Materials Project. United States. doi:10.17188/1304264.
The Materials Project. 2020. "Materials Data on Na2LiCuP2O7 by Materials Project". United States. doi:10.17188/1304264. https://www.osti.gov/servlets/purl/1304264. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304264,
title = {Materials Data on Na2LiCuP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LiCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.09–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, and one P5+ atom.},
doi = {10.17188/1304264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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