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Title: Materials Data on TiSO6 by Materials Project

Abstract

TiO2(SO4) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one S atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Ti atom.

Authors:
Publication Date:
Other Number(s):
mp-1196949
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; TiSO6; O-S-Ti
OSTI Identifier:
1688094
DOI:
https://doi.org/10.17188/1688094

Citation Formats

The Materials Project. Materials Data on TiSO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688094.
The Materials Project. Materials Data on TiSO6 by Materials Project. United States. doi:https://doi.org/10.17188/1688094
The Materials Project. 2020. "Materials Data on TiSO6 by Materials Project". United States. doi:https://doi.org/10.17188/1688094. https://www.osti.gov/servlets/purl/1688094. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1688094,
title = {Materials Data on TiSO6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiO2(SO4) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one S atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Ti atom.},
doi = {10.17188/1688094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}