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Title: Materials Data on TiAl2O5 by Materials Project

Abstract

Al2TiO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, and edges with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Al–O bond distances ranging from 1.84–2.19 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. There are five inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Al3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Al3+ atoms to form distorted OTiAl3 tetrahedra that share corners with two equivalent OTiAl3 tetrahedra, corners with two OTi2Al2 trigonal pyramids, and edges with four OTi2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Al3+ atoms to form distorted OTi2Al2 trigonal pyramids that share a cornercorner with one OTiAl3 tetrahedra, corners with three OTi2Al2 trigonal pyramids, edges with two equivalent OTiAl3 tetrahedra, and edges with two equivalent OTiAl3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and three Al3+ atoms to form distorted OTiAl3 trigonal pyramids that share a cornercorner with one OTiAl3 tetrahedra, corners with three OTi2Al2 trigonal pyramids, edges with two equivalent OTiAl3 tetrahedra, and edges with two equivalent OTi2Al2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1101043
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; TiAl2O5; Al-O-Ti
OSTI Identifier:
1666653
DOI:
https://doi.org/10.17188/1666653

Citation Formats

The Materials Project. Materials Data on TiAl2O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666653.
The Materials Project. Materials Data on TiAl2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1666653
The Materials Project. 2019. "Materials Data on TiAl2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1666653. https://www.osti.gov/servlets/purl/1666653. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1666653,
title = {Materials Data on TiAl2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2TiO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, and edges with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Al–O bond distances ranging from 1.84–2.19 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Al3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Al3+ atoms to form distorted OTiAl3 tetrahedra that share corners with two equivalent OTiAl3 tetrahedra, corners with two OTi2Al2 trigonal pyramids, and edges with four OTi2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Al3+ atoms to form distorted OTi2Al2 trigonal pyramids that share a cornercorner with one OTiAl3 tetrahedra, corners with three OTi2Al2 trigonal pyramids, edges with two equivalent OTiAl3 tetrahedra, and edges with two equivalent OTiAl3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and three Al3+ atoms to form distorted OTiAl3 trigonal pyramids that share a cornercorner with one OTiAl3 tetrahedra, corners with three OTi2Al2 trigonal pyramids, edges with two equivalent OTiAl3 tetrahedra, and edges with two equivalent OTi2Al2 trigonal pyramids.},
doi = {10.17188/1666653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}