Structural Stability Diagram of ALnP2S6 Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide)

Leslie M. Schoop, Roland Eger, Reinhard K. Kremer, Alexander Kuhn, Jürgen Nuss, Bettina V. Lotsch

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Thiophosphate compounds have been studied extensively in the past for their rich structural variations and for a large variety of interesting properties. Here, we report 11 new phases with the composition ALnP2S6 (A = Na, K, Rb, Cs; Ln = lanthanide). These new thiophosphates crystallize in four different structure types, with the space groups Fdd2, P1̅, P21, and P21/c, respectively. All phases are insulating and the calculated band gaps range between 3 eV and 3.5 eV. Magnetic measurements on the compounds with open f-shells show paramagnetic behavior and magnetic moments that match the expected free ion values of the respective lanthanide cations. We present a structural stability phase diagram for the ALnP2S6 family of compounds, which reveals a clear relationship between ionic radii and the preferred crystal structure, as well as stability regions to form ALnP2S6-type phases.

Original languageEnglish (US)
Pages (from-to)1121-1131
Number of pages11
JournalInorganic Chemistry
Volume56
Issue number3
DOIs
StatePublished - Feb 6 2017

All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

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