U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2MnF6 by Materials Project
Abstract
K2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.90–3.12 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–2.99 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry tomore »
- Publication Date:
- Other Number(s):
- mp-560127
- 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; crystal structure; F-K-Mn; K2MnF6
- OSTI Identifier:
- 1271276
- DOI:
- https://doi.org/10.17188/1271276
Citation Formats
Materials Data on K2MnF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271276.
Materials Data on K2MnF6 by Materials Project. United States. doi:https://doi.org/10.17188/1271276
2020.
"Materials Data on K2MnF6 by Materials Project". United States. doi:https://doi.org/10.17188/1271276. https://www.osti.gov/servlets/purl/1271276. Pub date:Mon Jul 13 20:00:00 EDT 2020
@article{osti_1271276,
title = {Materials Data on K2MnF6 by Materials Project},
abstractNote = {K2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.90–3.12 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–2.99 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Mn4+ atom.},
doi = {10.17188/1271276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}