U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrTa3O9 by Materials Project
Abstract
PrTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.56 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ta5+more »
- Publication Date:
- Other Number(s):
- mp-558248
- 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-Ta; PrTa3O9; crystal structure
- OSTI Identifier:
- 1270242
- DOI:
- https://doi.org/10.17188/1270242
Citation Formats
Materials Data on PrTa3O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270242.
Materials Data on PrTa3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1270242
2020.
"Materials Data on PrTa3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1270242. https://www.osti.gov/servlets/purl/1270242. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270242,
title = {Materials Data on PrTa3O9 by Materials Project},
abstractNote = {PrTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.56 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1270242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}