skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ti(SO4)2 by Materials Project

Abstract

Ti(SO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Ti–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of S–O bond distances ranging from 1.41–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6more » octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of S–O bond distances ranging from 1.42–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-772410
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(SO4)2; O-S-Ti
OSTI Identifier:
1301253
DOI:
https://doi.org/10.17188/1301253

Citation Formats

The Materials Project. Materials Data on Ti(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301253.
The Materials Project. Materials Data on Ti(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1301253
The Materials Project. 2020. "Materials Data on Ti(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1301253. https://www.osti.gov/servlets/purl/1301253. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301253,
title = {Materials Data on Ti(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(SO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Ti–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of S–O bond distances ranging from 1.41–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of S–O bond distances ranging from 1.42–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom.},
doi = {10.17188/1301253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}