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Title: Materials Data on Na3LiCuPCO7 by Materials Project

Abstract

Na3LiCuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. Cu1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tiltmore » angles are 45°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C4+ atom to form distorted corner-sharing ONa4C trigonal bipyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Li1+, one Cu1+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-775936
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; Na3LiCuPCO7; C-Cu-Li-Na-O-P
OSTI Identifier:
1303793
DOI:
10.17188/1303793

Citation Formats

The Materials Project. Materials Data on Na3LiCuPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303793.
The Materials Project. Materials Data on Na3LiCuPCO7 by Materials Project. United States. doi:10.17188/1303793.
The Materials Project. 2020. "Materials Data on Na3LiCuPCO7 by Materials Project". United States. doi:10.17188/1303793. https://www.osti.gov/servlets/purl/1303793. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1303793,
title = {Materials Data on Na3LiCuPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3LiCuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. Cu1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C4+ atom to form distorted corner-sharing ONa4C trigonal bipyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Li1+, one Cu1+, and one P5+ atom.},
doi = {10.17188/1303793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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