U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaTi2(PO4)3 by Materials Project
Abstract
NaTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.99 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-6761
- 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; crystal structure; Na-O-P-Ti; NaTi2(PO4)3
- OSTI Identifier:
- 1282935
- DOI:
- https://doi.org/10.17188/1282935
Citation Formats
Materials Data on NaTi2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282935.
Materials Data on NaTi2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1282935
2020.
"Materials Data on NaTi2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1282935. https://www.osti.gov/servlets/purl/1282935. Pub date:Wed Jul 22 20:00:00 EDT 2020
@article{osti_1282935,
title = {Materials Data on NaTi2(PO4)3 by Materials Project},
abstractNote = {NaTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.99 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1282935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}