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Title: Materials Data on LiTiO2 by Materials Project

Abstract

LiTiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Li–O bond lengths are 2.12 Å. Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

Authors:
Publication Date:
Other Number(s):
mp-764648
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; LiTiO2; Li-O-Ti
OSTI Identifier:
1295074
DOI:
https://doi.org/10.17188/1295074

Citation Formats

The Materials Project. Materials Data on LiTiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295074.
The Materials Project. Materials Data on LiTiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1295074
The Materials Project. 2020. "Materials Data on LiTiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1295074. https://www.osti.gov/servlets/purl/1295074. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1295074,
title = {Materials Data on LiTiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Li–O bond lengths are 2.12 Å. Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.},
doi = {10.17188/1295074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}