U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti2Si(H2O3)3 by Materials Project
Abstract
Ti2SiH2O7(H2O)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti2SiH2O7 framework. In the Ti2SiH2O7 framework, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ti4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site,more »
- Publication Date:
- Other Number(s):
- mp-1203710
- 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; H-O-Si-Ti; Ti2Si(H2O3)3; crystal structure
- OSTI Identifier:
- 1714257
- DOI:
- https://doi.org/10.17188/1714257
Citation Formats
Materials Data on Ti2Si(H2O3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1714257.
Materials Data on Ti2Si(H2O3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1714257
2020.
"Materials Data on Ti2Si(H2O3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1714257. https://www.osti.gov/servlets/purl/1714257. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1714257,
title = {Materials Data on Ti2Si(H2O3)3 by Materials Project},
abstractNote = {Ti2SiH2O7(H2O)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti2SiH2O7 framework. In the Ti2SiH2O7 framework, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ti4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom.},
doi = {10.17188/1714257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}