Universität zu Köln

Pasqualini, Leonard C., Janka, Oliver, Olthof, Selina ORCID: 0000-0002-8871-1549, Huppertz, Hubert, Liedl, Klaus R., Poettgen, Rainer, Podewitz, Maren ORCID: 0000-0001-7256-1219 and Bruns, Joern (2020). Ni[B-2(SO4)(4)] and Co[B-2(SO4)(4)]: Unveiling Systematic Trends in Phyllosilicate Analogue Borosulfates. Chem.-Eur. J., 26 (72). S. 17405 - 17416. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3765

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Abstract

Borosulfates are compounds analogous to silicates, with heteropolyanionic subunits of vertex-linked (SO4)- and (BO4)-tetrahedra. In contrast to the immense structural diversity of silicates, the number of borosulfates is yet very limited and the extent of their properties is still unknown. This is particularly true for representatives with phyllosilicate and tectosilicate analogue anionic substructures. Herein, we present Ni[B-2(SO4)(4)] and Co[B-2(SO4)(4)], two new borosulfates with phyllosilicate analogue topology. While the anionic subunits of both structures are homeotypic, the positions of the charge compensating cations differ significantly: Ni(II)is located between the borosulfate layers, while Co-II-in contrast-is embedded within the layer. Detailed analysis of these two structures based on single-crystal X-ray diffraction, magnetochemical investigations, X-ray photoelectron spectroscopy, and quantum chemical calculations, unveiled the reasons for this finding. By in silico comparison with other divalent borosulfates, we uncovered systematic trends for phyllosilicate analogues leading to the prediction of new species.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Pasqualini, Leonard C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Janka, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Olthof, Selina UNSPECIFIED orcid.org/0000-0002-8871-1549 UNSPECIFIED Huppertz, Hubert UNSPECIFIED UNSPECIFIED UNSPECIFIED Liedl, Klaus R. UNSPECIFIED UNSPECIFIED UNSPECIFIED Poettgen, Rainer UNSPECIFIED UNSPECIFIED UNSPECIFIED Podewitz, Maren UNSPECIFIED orcid.org/0000-0001-7256-1219 UNSPECIFIED Bruns, Joern UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-314473
DOI:	10.1002/chem.202002221
Journal or Publication Title:	Chem.-Eur. J.
Volume:	26
Number:	72
Page Range:	S. 17405 - 17416
Date:	2020
Publisher:	WILEY-V C H VERLAG GMBH
Place of Publication:	WEINHEIM
ISSN:	1521-3765
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language INITIO HARTREE-FOCK; AB-INITIO; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURES; BOROPHOSPHATES; ADSORPTION; ALKALI; ALUMINOPHOSPHATE; LAYER; CHAIN Multiple languages Chemistry, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/31447