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Title: Materials Data on NaNi3O5 by Materials Project

Abstract

NaNi3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.54 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–O bond distances ranging from 1.98–2.15 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ni–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni3+ atoms to form ONi6 octahedra that share corners with two equivalent ONa2Ni3 square pyramids, corners with threemore » equivalent ONaNi3 trigonal pyramids, edges with four equivalent ONi6 octahedra, edges with three equivalent ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ni3+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with three equivalent ONi6 octahedra, corners with two equivalent ONaNi3 trigonal pyramids, an edgeedge with one ONi6 octahedra, and edges with two equivalent ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ni3+ atoms to form distorted ONa2Ni3 square pyramids that share corners with two equivalent ONi6 octahedra, edges with three equivalent ONi6 octahedra, edges with two equivalent ONa2Ni3 square pyramids, and edges with two equivalent ONaNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ni3+ atoms.« less

Publication Date:
Other Number(s):
mp-1101477
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; NaNi3O5; Na-Ni-O
OSTI Identifier:
1726928
DOI:
https://doi.org/10.17188/1726928

Citation Formats

The Materials Project. Materials Data on NaNi3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726928.
The Materials Project. Materials Data on NaNi3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1726928
The Materials Project. 2020. "Materials Data on NaNi3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1726928. https://www.osti.gov/servlets/purl/1726928. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1726928,
title = {Materials Data on NaNi3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNi3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.54 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–O bond distances ranging from 1.98–2.15 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ni–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni3+ atoms to form ONi6 octahedra that share corners with two equivalent ONa2Ni3 square pyramids, corners with three equivalent ONaNi3 trigonal pyramids, edges with four equivalent ONi6 octahedra, edges with three equivalent ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ni3+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with three equivalent ONi6 octahedra, corners with two equivalent ONaNi3 trigonal pyramids, an edgeedge with one ONi6 octahedra, and edges with two equivalent ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ni3+ atoms to form distorted ONa2Ni3 square pyramids that share corners with two equivalent ONi6 octahedra, edges with three equivalent ONi6 octahedra, edges with two equivalent ONa2Ni3 square pyramids, and edges with two equivalent ONaNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ni3+ atoms.},
doi = {10.17188/1726928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}