U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3ReClF6 by Materials Project
Abstract
K3ReClF6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both K–Cl bond lengths are 3.08 Å. There are a spread of K–F bond distances ranging from 2.88–3.05 Å. In the second K1+ site, K1+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form KCl2F4 octahedra that share corners with four equivalent ReF6 octahedra and corners with six equivalent KCl2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. Both K–Cl bond lengths are 3.05 Å. All K–F bond lengths are 3.14 Å. Re4+ is bonded to six F1- atoms to form ReF6 octahedra that share corners with four equivalent KCl2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. All Re–F bond lengths are 1.99 Å. Cl1- is bonded to six K1+ atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Re4+ atom. In the second F1- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557125
- 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; K3ReClF6; Cl-F-K-Re
- OSTI Identifier:
- 1269709
- DOI:
- https://doi.org/10.17188/1269709
Citation Formats
The Materials Project. Materials Data on K3ReClF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269709.
The Materials Project. Materials Data on K3ReClF6 by Materials Project. United States. doi:https://doi.org/10.17188/1269709
The Materials Project. 2020.
"Materials Data on K3ReClF6 by Materials Project". United States. doi:https://doi.org/10.17188/1269709. https://www.osti.gov/servlets/purl/1269709. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269709,
title = {Materials Data on K3ReClF6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ReClF6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both K–Cl bond lengths are 3.08 Å. There are a spread of K–F bond distances ranging from 2.88–3.05 Å. In the second K1+ site, K1+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form KCl2F4 octahedra that share corners with four equivalent ReF6 octahedra and corners with six equivalent KCl2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. Both K–Cl bond lengths are 3.05 Å. All K–F bond lengths are 3.14 Å. Re4+ is bonded to six F1- atoms to form ReF6 octahedra that share corners with four equivalent KCl2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. All Re–F bond lengths are 1.99 Å. Cl1- is bonded to six K1+ atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Re4+ atom.},
doi = {10.17188/1269709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}