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Title: Materials Data on Li2Ti3NiO8 by Materials Project

Abstract

Li2NiTi3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ni–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distortedmore » edge and corner-sharing OLiTi3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-775326
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; Li2Ti3NiO8; Li-Ni-O-Ti
OSTI Identifier:
1303066
DOI:
https://doi.org/10.17188/1303066

Citation Formats

The Materials Project. Materials Data on Li2Ti3NiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303066.
The Materials Project. Materials Data on Li2Ti3NiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1303066
The Materials Project. 2020. "Materials Data on Li2Ti3NiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1303066. https://www.osti.gov/servlets/purl/1303066. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1303066,
title = {Materials Data on Li2Ti3NiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NiTi3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ni–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.},
doi = {10.17188/1303066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}