The Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4

Handle URI:
http://hdl.handle.net/10754/599885
Title:
The Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4
Authors:
Derzsi, Mariana; Hermann, Andreas; Hoffmann, Roald; Grochala, Wojciech
Abstract:
The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects. The collective Jahn-Teller deformations lead either to tetragonal contraction or (seldom) elongation of the rock salt lattice. On the basis of the rock salt representation of the oxides and sulfates, we show that PdO, CuO, and AgO are metrically related and that the 4d and 5d metal sulfates are close to isostructural with their oxides. These observations guide us towards as yet unknown AuO and PtSO4, for which we predict crystal structures from electronic structure calculations. The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects, as quantified by the c′/a′ ratio. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Citation:
Derzsi M, Hermann A, Hoffmann R, Grochala W (2013) The Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4 . European Journal of Inorganic Chemistry 2013: 5094–5102. Available: http://dx.doi.org/10.1002/ejic.201300769.
Publisher:
Wiley-Blackwell
Journal:
European Journal of Inorganic Chemistry
KAUST Grant Number:
k128
Issue Date:
21-Aug-2013
DOI:
10.1002/ejic.201300769
Type:
Article
ISSN:
1434-1948
Sponsors:
W. G. acknowledges support from the project "AgCENT: New Unique Magnetic and Electronic Materials based on Compounds of Divalent Silver" from the Polish National Science Centre (NCN). DFT calculations were performed at ICM supercomputers within grant G29-3. A. H. and R. H. are grateful for support from EFree, an Energy Frontier Research Center funded by the U.S. Department of Energy (grant number DESC0001057 at Cornell) and from the U.S. National Science Foundation (NSF) (grant number CHE-0910623). Computational resources provided by the Cornell NanoScale Facility (supported by the U.S. National Science Foundation (NSF) through grant ECS-0335765), the XSEDE network (provided by the National Center for Supercomputer Applications through grant TG-DMR060055N), and the KAUST Supercomputing Laboratory (project ID k128) are gratefully acknowledged. M. D. and W. G. are grateful to Dr. Piotr Leszczyski for valuable discussions.
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DC FieldValue Language
dc.contributor.authorDerzsi, Marianaen
dc.contributor.authorHermann, Andreasen
dc.contributor.authorHoffmann, Roalden
dc.contributor.authorGrochala, Wojciechen
dc.date.accessioned2016-02-28T06:31:40Zen
dc.date.available2016-02-28T06:31:40Zen
dc.date.issued2013-08-21en
dc.identifier.citationDerzsi M, Hermann A, Hoffmann R, Grochala W (2013) The Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4 . European Journal of Inorganic Chemistry 2013: 5094–5102. Available: http://dx.doi.org/10.1002/ejic.201300769.en
dc.identifier.issn1434-1948en
dc.identifier.doi10.1002/ejic.201300769en
dc.identifier.urihttp://hdl.handle.net/10754/599885en
dc.description.abstractThe structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects. The collective Jahn-Teller deformations lead either to tetragonal contraction or (seldom) elongation of the rock salt lattice. On the basis of the rock salt representation of the oxides and sulfates, we show that PdO, CuO, and AgO are metrically related and that the 4d and 5d metal sulfates are close to isostructural with their oxides. These observations guide us towards as yet unknown AuO and PtSO4, for which we predict crystal structures from electronic structure calculations. The structural relations of (and between) late transition metal monoxides, MO, and monosulfates, MSO4, are analyzed. We show that all of these late transition metal oxides, as well as 4d and 5d metal sulfates, crystallize in distorted rock salt lattices and argue that the distortions are driven by collective first- and/or second order Jahn-Teller effects, as quantified by the c′/a′ ratio. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.description.sponsorshipW. G. acknowledges support from the project "AgCENT: New Unique Magnetic and Electronic Materials based on Compounds of Divalent Silver" from the Polish National Science Centre (NCN). DFT calculations were performed at ICM supercomputers within grant G29-3. A. H. and R. H. are grateful for support from EFree, an Energy Frontier Research Center funded by the U.S. Department of Energy (grant number DESC0001057 at Cornell) and from the U.S. National Science Foundation (NSF) (grant number CHE-0910623). Computational resources provided by the Cornell NanoScale Facility (supported by the U.S. National Science Foundation (NSF) through grant ECS-0335765), the XSEDE network (provided by the National Center for Supercomputer Applications through grant TG-DMR060055N), and the KAUST Supercomputing Laboratory (project ID k128) are gratefully acknowledged. M. D. and W. G. are grateful to Dr. Piotr Leszczyski for valuable discussions.en
dc.publisherWiley-Blackwellen
dc.subjectJahn-Teller distortionen
dc.subjectMetal oxidesen
dc.subjectMetal sulfatesen
dc.subjectStructure elucidationen
dc.subjectTransition metalsen
dc.titleThe Close Relationships between the Crystal Structures of MO and MSO 4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO 4en
dc.typeArticleen
dc.identifier.journalEuropean Journal of Inorganic Chemistryen
dc.contributor.institutionUniwersytet Warszawski, Warsaw, Polanden
dc.contributor.institutionCornell University, Ithaca, United Statesen
dc.contributor.institutionUniversity of Edinburgh, Edinburgh, United Kingdomen
kaust.grant.numberk128en
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