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Title: Materials Data on Li3NiO3 by Materials Project

Abstract

Li3NiO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ni3+ atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent OLi4Ni2 octahedra, corners with two equivalent OLi4Ni trigonal bipyramids, an edgeedge with one OLi4Ni2 octahedra, and edges with six equivalent OLi4Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the second O2- site, O2- is bonded to four Li1+ and one Ni3+ atom to form distorted OLi4Ni trigonal bipyramids that share a cornercorner with one OLi4Ni2 octahedra, corners with six equivalentmore » OLi4Ni trigonal bipyramids, edges with three equivalent OLi4Ni2 octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.« less

Publication Date:
Other Number(s):
mp-773516
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; Li3NiO3; Li-Ni-O
OSTI Identifier:
1301929
DOI:
10.17188/1301929

Citation Formats

The Materials Project. Materials Data on Li3NiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301929.
The Materials Project. Materials Data on Li3NiO3 by Materials Project. United States. doi:10.17188/1301929.
The Materials Project. 2020. "Materials Data on Li3NiO3 by Materials Project". United States. doi:10.17188/1301929. https://www.osti.gov/servlets/purl/1301929. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1301929,
title = {Materials Data on Li3NiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3NiO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ni3+ atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent OLi4Ni2 octahedra, corners with two equivalent OLi4Ni trigonal bipyramids, an edgeedge with one OLi4Ni2 octahedra, and edges with six equivalent OLi4Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the second O2- site, O2- is bonded to four Li1+ and one Ni3+ atom to form distorted OLi4Ni trigonal bipyramids that share a cornercorner with one OLi4Ni2 octahedra, corners with six equivalent OLi4Ni trigonal bipyramids, edges with three equivalent OLi4Ni2 octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.},
doi = {10.17188/1301929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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