U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrTl(WO4)2 by Materials Project
Abstract
PrTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom.
- Publication Date:
- Other Number(s):
- mp-1209389
- 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-Tl-W; PrTl(WO4)2; crystal structure
- OSTI Identifier:
- 1685349
- DOI:
- https://doi.org/10.17188/1685349
Citation Formats
Materials Data on PrTl(WO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685349.
Materials Data on PrTl(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685349
2020.
"Materials Data on PrTl(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685349. https://www.osti.gov/servlets/purl/1685349. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685349,
title = {Materials Data on PrTl(WO4)2 by Materials Project},
abstractNote = {PrTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom.},
doi = {10.17188/1685349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}