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Title: Materials Data on TaTiO4 by Materials Project

Abstract

TiTaO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 2.03–2.06 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-760439
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; TaTiO4; O-Ta-Ti
OSTI Identifier:
1291639
DOI:
https://doi.org/10.17188/1291639

Citation Formats

The Materials Project. Materials Data on TaTiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291639.
The Materials Project. Materials Data on TaTiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1291639
The Materials Project. 2020. "Materials Data on TaTiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1291639. https://www.osti.gov/servlets/purl/1291639. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291639,
title = {Materials Data on TaTiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTaO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 2.03–2.06 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms.},
doi = {10.17188/1291639},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}