Crystal growth, structure, and noninteracting quantum spins in cyanochroite, K2Cu(SO4)2·6H2O

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dc.contributor.authorPeets, DCen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorRahn, MCen_AU
dc.contributor.authorPabst, Fen_AU
dc.contributor.authorGranovsky, Sen_AU
dc.contributor.authorStötzer, Men_AU
dc.contributor.authorInosov, DSen_AU
dc.date.accessioned2024-03-07T04:59:51Zen_AU
dc.date.available2024-03-07T04:59:51Zen_AU
dc.date.issued2022-02-15en_AU
dc.date.statistics2024-03-06en_AU
dc.description.abstractThe rare mineral cyanochroite, K2Cu(SO4)2·6H2O, features isolated Cu2+ ions in distorted octahedral coordination, linked via a hydrogen-bond network. We have grown single crystals of cyanochroite as large as ∼0.5 cm3 and investigated structural and magnetic aspects of this material. The positions of hydrogen atoms deviate significantly from those reported previously based on X-ray diffraction data, whereas the magnetic response is fully consistent with free Cu2+ spins. The structure is not changed by deuteration. Density functional theory calculations support our refined hydrogen positions. © 2022 The Authors. CC-BY 4.0en_AU
dc.description.sponsorshipThis project was funded by the German Research Foundation (DFG) under the individual research Grant Nos. IN 209/9-1 and PE 3318/2-1, via projects C01, C03, C06, and B03 of the Collaborative Research Center SFB 1143 (Project ID 247310070), via GRK 1621 at the TU Dresden, and by the Würzburg–Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter-ct.qmat (EXC 2147, Project ID 390858490). The authors acknowledge the support of the Australian Nuclear Science and Technology Organisation in providing neutron research facilities used in this work. Open Access Funding by the Publication Fund of the TU Dresden.en_AU
dc.format.mediumElectronic-eCollectionen_AU
dc.identifier.citationPeets, D. C., Avdeev, M., Rahn, M. C., Pabst, F., Granovsky, S., Stötzer, M., & Inosov, D. S. (2022). Crystal growth, structure, and noninteracting quantum spins in cyanochroite, K2Cu(SO4)2·6H2O. ACS Omega, 7(6), 5139-5145. doi:10.1021/acsomega.1c06143en_AU
dc.identifier.issn2470-1343en_AU
dc.identifier.issue6en_AU
dc.identifier.journaltitleACS Omegaen_AU
dc.identifier.pagination5139-5145en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/acsomega.1c06143en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15531en_AU
dc.identifier.volume7en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectCrystal growthen_AU
dc.subjectCrystal structureen_AU
dc.subjectCopperen_AU
dc.subjectHydrogenen_AU
dc.subjectMagnetsen_AU
dc.subjectQuantum mechanicsen_AU
dc.titleCrystal growth, structure, and noninteracting quantum spins in cyanochroite, K2Cu(SO4)2·6H2Oen_AU
dc.typeJournal Articleen_AU
dcterms.dateAccepted2022-01-14en_AU
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