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Title: Materials Data on TiIn2O5 by Materials Project

Abstract

In2TiO5 crystallizes in the orthorhombic Pnma 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 eight InO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–O bond distances ranging from 2.22–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planarmore » geometry to one Ti4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OTiIn3 tetrahedra. In the third O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with eight OTiIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OTiIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505177
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; TiIn2O5; In-O-Ti
OSTI Identifier:
1262346
DOI:
10.17188/1262346

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiIn2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262346.
Persson, Kristin, & Project, Materials. Materials Data on TiIn2O5 by Materials Project. United States. doi:10.17188/1262346.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiIn2O5 by Materials Project". United States. doi:10.17188/1262346. https://www.osti.gov/servlets/purl/1262346. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262346,
title = {Materials Data on TiIn2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In2TiO5 crystallizes in the orthorhombic Pnma 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 eight InO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–O bond distances ranging from 2.22–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OTiIn3 tetrahedra. In the third O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with eight OTiIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OTiIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms.},
doi = {10.17188/1262346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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