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Title: Materials Data on TiAlFeO5 by Materials Project

Abstract

TiFeAlO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.28 Å. Al3+ is bonded to six O2- atoms to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Fe3+, and one Al3+ atom to form distorted OTiAlFe2 trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTi2AlFe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Fe3+, and one Al3+ atom to form distorted OTi2AlFe trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTiAlFe2 trigonal pyramids.more » In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Al3+ atoms to form distorted OTiAl2Fe tetrahedra that share corners with two equivalent OTiAl2Fe tetrahedra, corners with two OTiAlFe2 trigonal pyramids, and edges with four OTiAlFe2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1217055
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; TiAlFeO5; Al-Fe-O-Ti
OSTI Identifier:
1674932
DOI:
https://doi.org/10.17188/1674932

Citation Formats

The Materials Project. Materials Data on TiAlFeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674932.
The Materials Project. Materials Data on TiAlFeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1674932
The Materials Project. 2020. "Materials Data on TiAlFeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1674932. https://www.osti.gov/servlets/purl/1674932. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1674932,
title = {Materials Data on TiAlFeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiFeAlO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.28 Å. Al3+ is bonded to six O2- atoms to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Fe3+, and one Al3+ atom to form distorted OTiAlFe2 trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTi2AlFe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Fe3+, and one Al3+ atom to form distorted OTi2AlFe trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTiAlFe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Al3+ atoms to form distorted OTiAl2Fe tetrahedra that share corners with two equivalent OTiAl2Fe tetrahedra, corners with two OTiAlFe2 trigonal pyramids, and edges with four OTiAlFe2 trigonal pyramids.},
doi = {10.17188/1674932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}