Triple-Vertex Linkage of (BO4)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B3O(SO4)4(SO4H)]

Leonard C. Pasqualini; Hubert Huppertz; Minyeong Je; Heechae Choi; Jörn Bruns

doi:10.1002/anie.202106337

Triple-Vertex Linkage of (BO₄)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B₃O(SO₄)₄(SO₄H)]

Leonard C. Pasqualini
, Hubert Huppertz
, Minyeong Je
, Heechae Choi
, Jörn Bruns^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

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.

Original language	English
Pages (from-to)	19740-19743
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	60
Issue number	36
DOIs	https://doi.org/10.1002/anie.202106337
Publication status	Published - 1 Sept 2021
Externally published	Yes

Keywords

borosulfates
charge-density calculations
density functional theory
density of states
solvothermal synthesis

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10.1002/anie.202106337

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title = "Triple-Vertex Linkage of (BO4)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B3O(SO4)4(SO4H)]",

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.",

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author = "Pasqualini, \{Leonard C.\} and Hubert Huppertz and Minyeong Je and Heechae Choi and J{\"o}rn Bruns",

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language = "English",

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Triple-Vertex Linkage of (BO₄)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B₃O(SO₄)₄(SO₄H)]. / Pasqualini, Leonard C.; Huppertz, Hubert; Je, Minyeong et al.
In: Angewandte Chemie - International Edition, Vol. 60, No. 36, 01.09.2021, p. 19740-19743.

Research output: Contribution to journal › Article › peer-review

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

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

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DO - 10.1002/anie.202106337

M3 - Article

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SN - 1433-7851

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ER -

Triple-Vertex Linkage of (BO₄)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B₃O(SO₄)₄(SO₄H)]

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