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Title: Materials Data on TiNbO4 by Materials Project

Abstract

TiNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ti–O bond lengths. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-755302
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; TiNbO4; Nb-O-Ti
OSTI Identifier:
1289893
DOI:
https://doi.org/10.17188/1289893

Citation Formats

The Materials Project. Materials Data on TiNbO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289893.
The Materials Project. Materials Data on TiNbO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289893
The Materials Project. 2020. "Materials Data on TiNbO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289893. https://www.osti.gov/servlets/purl/1289893. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1289893,
title = {Materials Data on TiNbO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ti–O bond lengths. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.},
doi = {10.17188/1289893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}