U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrTiO3 by Materials Project
Abstract
PrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Pr–O bond lengths are 2.79 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Ti3+ atoms.
- Publication Date:
- Other Number(s):
- mp-754696
- 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-Pr-Ti; PrTiO3; crystal structure
- OSTI Identifier:
- 1289522
- DOI:
- https://doi.org/10.17188/1289522
Citation Formats
Materials Data on PrTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289522.
Materials Data on PrTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289522
2020.
"Materials Data on PrTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289522. https://www.osti.gov/servlets/purl/1289522. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289522,
title = {Materials Data on PrTiO3 by Materials Project},
abstractNote = {PrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Pr–O bond lengths are 2.79 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1289522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}