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Size or polarisability effects? A comparative study of TlCu7S4 and TlCu7Se4
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
Interfaculty Units, För teknisk-naturvetenskapliga fakulteten gemensamma enheter, The Studsvik Neutron Research Laboratory. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
2001 (English)In: JOURNAL OF ALLOYS AND COMPOUNDS, ISSN 0925-8388, Vol. 314, no 1-2, 114-123 p.Article in journal (Refereed) Published
Abstract [en]

The room temperature structures of the tetragonal compounds TlCu7S4 and TlCu7Se4 have been reinvestigated on various fronts, by experiment and theoretical calculations. Neutron powder diffraction data have been analysed by Rietveld profile refinement and Reverse Monte Carlo modelling. Both approaches show substantial disorder on the copper site that corresponds to 25% vacancies in the common crystallographic description, and more so inthe thiocuprate than in the selenocuprate.

Place, publisher, year, edition, pages
2001. Vol. 314, no 1-2, 114-123 p.
Keyword [en]
thallium copper chalcogenides; disorder; RMC modelling; ab initio calculations; PHASE-TRANSITIONS; SULFIDES
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-36712OAI: oai:DiVA.org:uu-36712DiVA: diva2:64611
Note
Addresses: Australian Natl Univ, Res Sch Chem, GPO Box 4, Canberra, ACT 0200, Australia. Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia. Univ Uppsala, Dept Inorgan Chem, S-75121 Uppsala, Sweden. Univ Uppsala, Studsvik Neutron Research Laboratory, University of Uppsala, S.611 82 Nykoeping.Available from: 2006-11-08 Created: 2006-11-08 Last updated: 2011-01-13

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Larsson, KarinBerger, Rolf

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