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Title: Materials Data on NaLi2PO4 by Materials Project

Abstract

NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one P5+ atom to form distorted corner-sharing ONaLi2P trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558045
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; NaLi2PO4; Li-Na-O-P
OSTI Identifier:
1270131
DOI:
10.17188/1270131

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaLi2PO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270131.
Persson, Kristin, & Project, Materials. Materials Data on NaLi2PO4 by Materials Project. United States. doi:10.17188/1270131.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaLi2PO4 by Materials Project". United States. doi:10.17188/1270131. https://www.osti.gov/servlets/purl/1270131. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270131,
title = {Materials Data on NaLi2PO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one P5+ atom to form distorted corner-sharing ONaLi2P trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom.},
doi = {10.17188/1270131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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