Haemmer, Matthias and Pielnhofer, Florian and Janka, Oliver and Takahashi, Hirotaka and Gross, Peter and Poettgen, Rainer and Hoeppe, Henning A. (2022) Polymorphism and optical, magnetic and thermal properties of the either phyllo- or inosilicate-analogous borosulfate Cu[B-2(SO4)(4)]. DALTON TRANSACTIONS, 51 (8). pp. 3104-3115. ISSN 1477-9226, 1477-9234
Full text not available from this repository. (Request a copy)Abstract
Two polymorphs of the borosulfate Cu[B-2(SO4)(4)] can be selectively prepared by solvothermal syntheses. The crystal structures of inosilicate-analogous alpha-Cu[B-2(SO4)(4)] (P1, no. 2, a = 5.2636(2), b = 7.1449(2), c = 7.9352(2) angstrom, alpha = 73.698(2)degrees, beta = 70.737(2)degrees, gamma = 86.677(2)degrees, 65 parameters, R-Bragg = 0.0052) and the new phyllosilicate-analogous polymorph beta-Cu[B-2(SO4)(4)] (P2(1)/n, no. 14, a = 7.712(3), b = 8.149(3), c = 9.092(3) angstrom, beta = 111.22(1)degrees, 3829 independent reflections, 106 parameters, wR(2) = 0.054) are discussed. Further, the optical, magnetic and thermal properties of both polymorphs are investigated with focus on the role of the Cu2+ cation and its Jahn-Teller effect. The findings are confirmed by DFT calculations yielding insights in the stability of the synthesised polymorphs as well as a predicted gamma-modification. Additionally, the crystal structures of two polymorphs of copper hydrogensulfate Cu(HSO4)(2)-I (P2(1)/n, no. 14, a = 4.7530(2), b = 8.5325(4), c = 7.3719(3) angstrom, beta = 100.063(1)degrees, 1063 independent reflections, 55 parameters, wR(2) = 0.052) and Cu(HSO4)(2)-II (P1, no. 2, a = 4.79.88(8), b = 7.857(1), c = 8.057(1) angstrom, alpha = 77.86(1)degrees, beta = 87.02(1)degrees, gamma = 89.82(1)degrees, 1044 independent reflections, 109 parameters, wR(2) = 0.132) as well as that of Cu[S2O7] (C2/c, no. 15, a = 6.6341(4), b = 8.7302(5), c = 9.0555(8) angstrom, beta = 104.763(3)degrees, 1117 independent reflections, 48 parameters, wR(2) = 0.049) are presented and the cyclosilicate-analogous borosulfate Cu[B(SO4)(2)(HSO4)] is fully characterised with respect to its optical and thermal properties.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CRYSTAL-STRUCTURES; HARTREE-FOCK; IONIC-RADII; DECOMPOSITION; CUSO4; CHALCOCYANITE; COPPER(II); DISTORTION; STATES |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 16 Feb 2024 10:16 |
| Last Modified: | 16 Feb 2024 10:16 |
| URI: | https://pred.uni-regensburg.de/id/eprint/58049 |
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