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Title: Materials Data on Ti8O13 by Materials Project

Abstract

Ti8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.14 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.25+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.25+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four Ti+3.25+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-752989
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; Ti8O13; O-Ti
OSTI Identifier:
1288881
DOI:
https://doi.org/10.17188/1288881

Citation Formats

The Materials Project. Materials Data on Ti8O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288881.
The Materials Project. Materials Data on Ti8O13 by Materials Project. United States. doi:https://doi.org/10.17188/1288881
The Materials Project. 2020. "Materials Data on Ti8O13 by Materials Project". United States. doi:https://doi.org/10.17188/1288881. https://www.osti.gov/servlets/purl/1288881. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288881,
title = {Materials Data on Ti8O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.88 Å) and three longer (2.14 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.25+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.25+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four Ti+3.25+ atoms.},
doi = {10.17188/1288881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}