U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaTi2O3 by Materials Project
Abstract
NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.39 Å. Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-754375
- 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; Na-O-Ti; NaTi2O3; crystal structure
- OSTI Identifier:
- 1289402
- DOI:
- https://doi.org/10.17188/1289402
Citation Formats
Materials Data on NaTi2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289402.
Materials Data on NaTi2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1289402
2020.
"Materials Data on NaTi2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1289402. https://www.osti.gov/servlets/purl/1289402. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1289402,
title = {Materials Data on NaTi2O3 by Materials Project},
abstractNote = {NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.39 Å. Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1289402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}