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Title: Materials Data on TaFeO4 by Materials Project

Abstract

FeTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md 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, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-761390
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; TaFeO4; Fe-O-Ta
OSTI Identifier:
1291884
DOI:
10.17188/1291884

Citation Formats

The Materials Project. Materials Data on TaFeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291884.
The Materials Project. Materials Data on TaFeO4 by Materials Project. United States. doi:10.17188/1291884.
The Materials Project. 2020. "Materials Data on TaFeO4 by Materials Project". United States. doi:10.17188/1291884. https://www.osti.gov/servlets/purl/1291884. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1291884,
title = {Materials Data on TaFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md 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, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1291884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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