U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-772410
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-S-Ti; Ti(SO4)2; crystal structure
- OSTI Identifier:
- 1301253
- DOI:
- https://doi.org/10.17188/1301253
Citation Formats
Materials Data on Ti(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301253.
Materials Data on Ti(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1301253
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},
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 = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}