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Title: Materials Data on Ti(GaO2)4 by Materials Project

Abstract

Ga4TiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-553991
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; Ti(GaO2)4; Ga-O-Ti
OSTI Identifier:
1267678
DOI:
10.17188/1267678

Citation Formats

The Materials Project. Materials Data on Ti(GaO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267678.
The Materials Project. Materials Data on Ti(GaO2)4 by Materials Project. United States. doi:10.17188/1267678.
The Materials Project. 2020. "Materials Data on Ti(GaO2)4 by Materials Project". United States. doi:10.17188/1267678. https://www.osti.gov/servlets/purl/1267678. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1267678,
title = {Materials Data on Ti(GaO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga4TiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra.},
doi = {10.17188/1267678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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