Synthesis, crystal structure, and electronic structure of Ba2GeTe3(Te2)

Jai Prakash, Adel Mesbah, Sébastien Lebègue, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

Black crystals of Ba2GeTe3(Te2) were obtained by the “U-assisted” reaction of U, Ba, Ge, and Te at 1173 K using the sealed-tube method. The crystal structure of Ba2GeTe3(Te2) was determined by a single crystal X-ray study at 100(2) K. It crystallizes in the space group Pnma of the orthorhombic crystal system with four formula units in a cell with constants a = 6.7900(14) Å, b = 23.720(5) Å, and c = 6.9300(14) Å. The crystal structure of Ba2GeTe3(Te2) can be described as pseudo one-dimensional with zig-zag chains of 1 [GeTe3 2−] where each Ge atom is bonded to four Te atoms in a distorted tetrahedron. These chains are separated by the Ba2+ cations and homoatomic dimers of Te2 2−. Around each Ba atom there are nine Te atoms in a distorted tricapped trigonal prism. Charge balance in Ba2GeTe3(Te2) is achieved with 2 × Ba2+, 1 × Ge4+, 3 × Te2−, and 1 × Te2 2−. Density functional theory (DFT) calculations suggest Ba2GeTe3(Te2) is a metal with Ge- and Te-derived states contributing the most around the Fermi level.

Original languageEnglish (US)
Article number105974
JournalSolid State Sciences
Volume97
DOIs
Publication statusPublished - Nov 2019

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Keywords

  • Barium germanium telluride
  • Crystal structure
  • Electronic structure
  • Solid-state syntheses
  • Te–Te single bond

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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