English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Coexistence of Two Different Distorted Octahedral [MnF6]3− Sites in K3[MnF6]: Manifestation in Spectroscopy and Magnetism

Stoll, C., Atanasov, M., Bandemehr, J., Neese, F., Pietzonka, C., Kraus, F., et al. (2021). Coexistence of Two Different Distorted Octahedral [MnF6]3− Sites in K3[MnF6]: Manifestation in Spectroscopy and Magnetism. Chemistry – A European Journal, 27(38), 9801-9813. doi:10.1002/chem.202005496.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files
hide Files
:
586_chem202005496-s1-supporting_information.pdf (Supplementary material), 6MB
Name:
586_chem202005496-s1-supporting_information.pdf
Description:
Supporting Information
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Stoll, Christiane1, Author
Atanasov, Mihail2, 3, Author           
Bandemehr, Jascha4, Author
Neese, Frank5, Author           
Pietzonka, Clemens4, Author
Kraus, Florian4, Author
Karttunen, Antti J.6, Author
Seibald, Markus7, Author
Heymann, Gunter1, Author
Huppertz, Hubert1, Author
Affiliations:
1Universität Innsbruck, Institut für Allgemeine, Anorganische und Theoretische Chemie, Innrain 80–82, 6020 Innsbruck, Austria, ou_persistent22              
2Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541704              
3Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Akad. G. Bontchev Street, Bl.11, 1113 Sofia, Bulgaria, ou_persistent22              
4Philipps-Universität Marburg, Fachbereich Chemie, Anorganische Chemie, Fluorchemie, Hans-Meerwein-Straße 4, 35032 Marburg, Germany, ou_persistent22              
5Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
6Department of Chemistry and Materials Science, Aalto University, 00076 Aalto, Finland, ou_persistent22              
7OSRAM Opto Semiconductors GmbH, Mittelstetter Weg 2, 86830 Schwabmünchen, Germany, ou_persistent22              

Content

show
hide
Free keywords: ab initio calculations; fluorides; single-crystal determination; solid-state reactions
 Abstract: As a consequence of the static Jahn-Teller effect of the 5E ground state of MnIII in cubic structures with octahedral parent geometries, their octahedral coordination spheres become distorted. In the case of six fluorido ligands, [MnF6]3− anions with two longer and four shorter Mn−F bonds making elongated octahedra are usually observed. Herein, we report the synthesis of the compound K3[MnF6] through a high-temperature approach and its crystallization by a high-pressure/high-temperature route. The main structural motifs are two quasi-isolated, octahedron-like [MnF6]3− anions of quite different nature compared to that met in ideal octahedral MnIII Jahn-Teller systems. Owing to the internal electric field of Ci symmetry dominated by the next-neighbour K+ ions acting on the MnIII sites, both sites, the pseudo-rhombic (site 1) and the pseudo-tetragonally elongated (site 2) [MnF6]3− anions are present in K3[MnF6]. The compound was characterized by single-crystal and powder X-ray diffraction, and magnetometry as well as by FTIR, Raman, and ligand field spectroscopy. A theoretical interpretation of the electronic structure and molecular geometry of the two Mn sites in the lattice is given by using a vibronic coupling model with parameters adjusted from multireference ab-initio cluster calculations.

Details

show
hide
Language(s): eng - English
 Dates: 2021-03-282020-12-282021-04-082021-04-082021-07-07
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/chem.202005496
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Chemistry – A European Journal
  Other : Chem. – Eur. J.
  Other : Chem. Eur. J.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 27 (38) Sequence Number: - Start / End Page: 9801 - 9813 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058