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Title: Materials Data on Ta2FeO6 by Materials Project

Abstract

FeTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.13 Å) and four longer (2.19 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-31755
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; Ta2FeO6; Fe-O-Ta
OSTI Identifier:
1205886
DOI:
10.17188/1205886

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2FeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205886.
Persson, Kristin, & Project, Materials. Materials Data on Ta2FeO6 by Materials Project. United States. doi:10.17188/1205886.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta2FeO6 by Materials Project". United States. doi:10.17188/1205886. https://www.osti.gov/servlets/purl/1205886. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205886,
title = {Materials Data on Ta2FeO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.13 Å) and four longer (2.19 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe2+ atom.},
doi = {10.17188/1205886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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