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Title: Materials Data on NaLiZnP2O7 by Materials Project

Abstract

LiNaZnP2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are four inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-676483
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; NaLiZnP2O7; Li-Na-O-P-Zn
OSTI Identifier:
1283068
DOI:
https://doi.org/10.17188/1283068

Citation Formats

The Materials Project. Materials Data on NaLiZnP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283068.
The Materials Project. Materials Data on NaLiZnP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1283068
The Materials Project. 2020. "Materials Data on NaLiZnP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1283068. https://www.osti.gov/servlets/purl/1283068. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283068,
title = {Materials Data on NaLiZnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNaZnP2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1283068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}