TY - JOUR
T1 - Triple-Vertex Linkage of (BO4)-Tetrahedra in a Borosulfate
T2 - Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B3O(SO4)4(SO4H)]
AU - Pasqualini, Leonard C.
AU - Huppertz, Hubert
AU - Je, Minyeong
AU - Choi, Heechae
AU - Bruns, Jörn
N1 - Publisher Copyright:
© 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH
PY - 2021/9/1
Y1 - 2021/9/1
N2 - 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.
AB - 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.
KW - borosulfates
KW - charge-density calculations
KW - density functional theory
KW - density of states
KW - solvothermal synthesis
UR - http://www.scopus.com/inward/record.url?scp=85109597643&partnerID=8YFLogxK
U2 - 10.1002/anie.202106337
DO - 10.1002/anie.202106337
M3 - Article
C2 - 34121302
AN - SCOPUS:85109597643
SN - 1433-7851
VL - 60
SP - 19740
EP - 19743
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 36
ER -