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Title: Materials Data on TaFeO4 by Materials Project

Abstract

FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.02 Å) and two longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1173115
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; TaFeO4; Fe-O-Ta
OSTI Identifier:
1733172
DOI:
https://doi.org/10.17188/1733172

Citation Formats

The Materials Project. Materials Data on TaFeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733172.
The Materials Project. Materials Data on TaFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1733172
The Materials Project. 2020. "Materials Data on TaFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1733172. https://www.osti.gov/servlets/purl/1733172. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1733172,
title = {Materials Data on TaFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.02 Å) and two longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom.},
doi = {10.17188/1733172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}