U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti(PO4)2 by Materials Project
Abstract
(TiO)P2O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–37°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, Omore »
- Publication Date:
- Other Number(s):
- mp-1208353
- 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-P-Ti; Ti(PO4)2; crystal structure
- OSTI Identifier:
- 1747192
- DOI:
- https://doi.org/10.17188/1747192
Citation Formats
Materials Data on Ti(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747192.
Materials Data on Ti(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1747192
2020.
"Materials Data on Ti(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1747192. https://www.osti.gov/servlets/purl/1747192. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747192,
title = {Materials Data on Ti(PO4)2 by Materials Project},
abstractNote = {(TiO)P2O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–37°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom. In the eighth O site, O is bonded in a linear geometry to one Ti and one P atom.},
doi = {10.17188/1747192},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}