Universität zu Köln

Pasqualini, Leonard C., Huppertz, Hubert, Je, Minyeong, Choi, Heechae ORCID: 0000-0002-9390-6607 and Bruns, Jorn (2021). Triple-Vertex Linkage of (BO4)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B3O(SO4)(4)(SO4H)]. Angew. Chem.-Int. Edit., 60 (36). S. 19740 - 19744. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3773

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Abstract

Borosulfates are classified as silicate analogue materials. The number of crystallographically characterized compounds is still limited, whereas the structural diversity is already impressive. The anionic substructures of borosulfates exhibit vertex-connected (BO4)- and (SO4)-tetrahedra, whereas bridging between two (SO4)- or even between two (BO4)-tetrahedra is scarce. The herein presented compound Sr[B3O(SO4)(4)(SO4H)] is the first borosulfate with a triple-vertex linkage of three (BO4) tetrahedra via one common oxygen atom. DFT calculations complement the experimental studies. Bader charges (calculated for all atoms) as well as charge-density calculations give hint to the electron distribution within the anionic substructure and density-of-states calculations support the interpretation of the bonding situation.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Pasqualini, Leonard C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Huppertz, Hubert UNSPECIFIED UNSPECIFIED UNSPECIFIED Je, Minyeong UNSPECIFIED UNSPECIFIED UNSPECIFIED Choi, Heechae UNSPECIFIED orcid.org/0000-0002-9390-6607 UNSPECIFIED Bruns, Jorn UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-570321
DOI:	10.1002/anie.202106337
Journal or Publication Title:	Angew. Chem.-Int. Edit.
Volume:	60
Number:	36
Page Range:	S. 19740 - 19744
Date:	2021
Publisher:	WILEY-V C H VERLAG GMBH
Place of Publication:	WEINHEIM
ISSN:	1521-3773
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ALKALI; FAMILY Multiple languages Chemistry, Multidisciplinary Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/57032