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Title: Materials Data on TiGa2O5 by Materials Project

Abstract

Ga2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.88–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OTiGa3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ga3+ atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with four OTi2Ga2 trigonal pyramids and edges with four equivalent OTiGa3 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-752733
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; TiGa2O5; Ga-O-Ti
OSTI Identifier:
1288796
DOI:
https://doi.org/10.17188/1288796

Citation Formats

The Materials Project. Materials Data on TiGa2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288796.
The Materials Project. Materials Data on TiGa2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1288796
The Materials Project. 2020. "Materials Data on TiGa2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1288796. https://www.osti.gov/servlets/purl/1288796. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1288796,
title = {Materials Data on TiGa2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.88–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OTiGa3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ga3+ atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with four OTi2Ga2 trigonal pyramids and edges with four equivalent OTiGa3 trigonal pyramids.},
doi = {10.17188/1288796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}