U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrZr2F11 by Materials Project
Abstract
PrZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Pr–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-554610
- 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; F-Pr-Zr; PrZr2F11; crystal structure
- OSTI Identifier:
- 1267981
- DOI:
- https://doi.org/10.17188/1267981
Citation Formats
Materials Data on PrZr2F11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267981.
Materials Data on PrZr2F11 by Materials Project. United States. doi:https://doi.org/10.17188/1267981
2020.
"Materials Data on PrZr2F11 by Materials Project". United States. doi:https://doi.org/10.17188/1267981. https://www.osti.gov/servlets/purl/1267981. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1267981,
title = {Materials Data on PrZr2F11 by Materials Project},
abstractNote = {PrZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Pr–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1267981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}