U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiNb(PO4)3 by Materials Project
Abstract
NbTiP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ 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. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-1216943
- 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; Nb-O-P-Ti; TiNb(PO4)3; crystal structure
- OSTI Identifier:
- 1736644
- DOI:
- https://doi.org/10.17188/1736644
Citation Formats
Materials Data on TiNb(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1736644.
Materials Data on TiNb(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1736644
2020.
"Materials Data on TiNb(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1736644. https://www.osti.gov/servlets/purl/1736644. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1736644,
title = {Materials Data on TiNb(PO4)3 by Materials Project},
abstractNote = {NbTiP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ 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. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1736644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}