Pasqualini, Leonard C., Janka, Oliver, Olthof, Selina, 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:
CreatorsEmailORCIDORCID Put Code
Pasqualini, Leonard C.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Janka, OliverUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Olthof, SelinaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Huppertz, HubertUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Liedl, Klaus R.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Poettgen, RainerUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Podewitz, MarenUNSPECIFIEDorcid.org/0000-0001-7256-1219UNSPECIFIED
Bruns, JoernUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
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: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
INITIO HARTREE-FOCK; AB-INITIO; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURES; BOROPHOSPHATES; ADSORPTION; ALKALI; ALUMINOPHOSPHATE; LAYER; CHAINMultiple languages
Chemistry, MultidisciplinaryMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/31447

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