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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

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Single-crystal structure of pyrite-type HP-Pd0.84(1)Se2 prepared by high-pressure/ high-temperature synthesis

Elisabeth Selb
  • Institut für Allgemeine, Anorganische und Theoretische Chemie, Leopold-Franzens-Universität Innsbruck, Innrain 80–82, A-6020 Innsbruck, Austria
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Martina Tribus
  • Institut für Mineralogie und Petrographie, Leopold-Franzens-Universität Innsbruck, Innrain 52, A-6020 Innsbruck, Austria
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Gunter Heymann
  • Corresponding author
  • Institut für Allgemeine, Anorganische und Theoretische Chemie, Leopold-Franzens-Universität Innsbruck, Innrain 80–82, A-6020 Innsbruck, Austria, Fax: +43(0)512-507 57099
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Published Online: 2018-10-11 | DOI: https://doi.org/10.1515/znb-2018-0180


At ambient conditions, PdSe2 dichalcogenides crystallize in the layered PdS2-type structure. If pressure is applied, the coordination number of palladium atoms increases and the three-dimensional pyrite-type structure with octahedral (PdSe6)4− coordination geometry is observed. For the first time, single crystals of a pyrite-type PdSe2 modification could be obtained and characterized, which were grown by multianvil high-pressure/high-temperature synthesis at 7.5 GPa and 1023 K. The crystals show the expected pyrite-type space group Pa3̅ (no. 205) and refinement results of a=613.26(3) pm, R1=0.0233, and wR2=0.0247 (all data) were received for HP-Pd0.84(1)Se2. The single-crystal data revealed significant defect formation on the palladium site with 16% vacancies, which is in line with the orthorhombic PdX2-type high-pressure polymorphs HP-Pd0.94(1)S2 and HP-Pd0.88(1)Se2. The tendency of vacancy formation on the palladium site could also be verified by EDX measurements.

Keywords: crystal structure; high-pressure; palladium diselenide; pyrite


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About the article

Received: 2018-09-05

Accepted: 2018-09-16

Published Online: 2018-10-11

Citation Information: Zeitschrift für Naturforschung B, 20180180, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2018-0180.

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