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[B3 O(SO4 )4 (SO4 H)] 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.
Keywords: borosulfates; charge-density calculations; density functional theory; density of states; solvothermal synthesis.
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