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Triple‐Vertex Linkage of (BO 4 )‐Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum‐Chemical Investigation of Sr[B 3 O(SO 4 ) 4 (SO 4 H)]
Author(s) -
Pasqualini Leonard C.,
Huppertz Hubert,
Je Minyeong,
Choi Heechae,
Bruns Jörn
Publication year - 2021
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202106337
Subject(s) - tetrahedron , crystallography , substructure , vertex (graph theory) , electron density , charge density , crystal structure , atom (system on chip) , quantum chemical , chemistry , density functional theory , atomic physics , electron , physics , computational chemistry , molecule , combinatorics , quantum mechanics , mathematics , graph , structural engineering , computer science , embedded system , engineering , organic chemistry
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 (BO 4 )‐ and (SO 4 )‐tetrahedra, whereas bridging between two (SO 4 )‐ or even between two (BO 4 )‐tetrahedra is scarce. The herein presented compound Sr[B 3 O(SO 4 ) 4 (SO 4 H)] is the first borosulfate with a triple‐vertex linkage of three (BO 4 ) 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.