Sulfur p-band hole generation in β-BaCu2S2. Synthesis of metallic KxBa1-xCu2S2 from molten mixed K-Ba polysulfide salts

Xiang Zhang, Tim Hogan, Carl R. Kannewurf, Mercouri G. Kanatzidis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


The reaction of Cu with molten mixed polysulfide K2-2xBaxSy flux produced KxBa1-xCu2S2 (0.1 < x < 0.4) at 450°C. Crystal data for K0.36Ba0.64Cu2S2 at 23°C (Mo Kα radiation): a = 3.890(1) Å; c = 12.753(3) Å; V= 192.9(1) Å3; Z = 1; Dcalc = 5.055 g cm-3; space group I4/mmm (no. 139); 2θmax = 80°; Mo Kα radiation; number of data collected, 545; number of independent data, 307; independent data observed with I > 3σ(I), 196; number of variables, 8; μ = 187.02 cm-1; final R = 0.034; Rw = 0.047; goodness-of-fit = 2.32. The structure is isomorphous to that of β-BaCu2S2 (or the well-known ThCr2Si2 structure), with anti-PbO type [Cu2S2] slabs and a statistical disorder between K+-Ba2+ ions. Substitution of K+ cation for Ba2+ gives rise to mixed valency and a p-type metallic compound. Charge transport properties are reported.

Original languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalJournal of Alloys and Compounds
Issue number1-2
StatePublished - Apr 1 1996


  • Chalcogenides
  • Crystal structure
  • KBaCuS
  • Properties
  • Synthesis

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


Dive into the research topics of 'Sulfur p-band hole generation in β-BaCu<sub>2</sub>S<sub>2</sub>. Synthesis of metallic K<sub>x</sub>Ba<sub>1-x</sub>Cu<sub>2</sub>S<sub>2</sub> from molten mixed K-Ba polysulfide salts'. Together they form a unique fingerprint.

Cite this