U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Zr3OF12 by Materials Project
Abstract
K2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form face-sharing KF12 cuboctahedra. There are six shorter (2.74 Å) and six longer (3.15 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted corner-sharing KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. There are six shorter (2.75 Å) and six longer (3.10 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to six F1- atoms to form a mixture of corner and face-sharing KF6 octahedra. There are three shorter (2.72 Å) and three longer (2.84 Å) K–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.09 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.24 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Zr4+ atoms.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17888
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2Zr3OF12; F-K-O-Zr
- OSTI Identifier:
- 1192753
- DOI:
- https://doi.org/10.17188/1192753
Citation Formats
The Materials Project. Materials Data on K2Zr3OF12 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1192753.
The Materials Project. Materials Data on K2Zr3OF12 by Materials Project. United States. doi:https://doi.org/10.17188/1192753
The Materials Project. 2017.
"Materials Data on K2Zr3OF12 by Materials Project". United States. doi:https://doi.org/10.17188/1192753. https://www.osti.gov/servlets/purl/1192753. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1192753,
title = {Materials Data on K2Zr3OF12 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form face-sharing KF12 cuboctahedra. There are six shorter (2.74 Å) and six longer (3.15 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted corner-sharing KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. There are six shorter (2.75 Å) and six longer (3.10 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to six F1- atoms to form a mixture of corner and face-sharing KF6 octahedra. There are three shorter (2.72 Å) and three longer (2.84 Å) K–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.09 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.24 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom.},
doi = {10.17188/1192753},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}