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Crystal Structure and Electronic Properties of New Compound Zr6.5Pt6Se19.
Wu, Hanlin; Zhai, Huifei; Li, Sheng; Sorolla, Maurice; McCandless, Gregory T; Petit, Daniel Peirano; Chan, Julia Y; Lv, Bing.
Afiliação
  • Wu H; Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, United States.
  • Zhai H; Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, United States.
  • Li S; Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, United States.
  • Sorolla M; Department of Chemistry, University of Houston, Houston, Texas 77204, United States.
  • McCandless GT; Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, Texas 75080, United States.
  • Petit DP; Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, United States.
  • Chan JY; Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, Texas 75080, United States.
  • Lv B; Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, United States.
Inorg Chem ; 59(12): 8196-8202, 2020 Jun 15.
Article em En | MEDLINE | ID: mdl-32459498
A new ternary nonstoichiometric Zr6.5Pt6Se19 has been discovered as a part of effort to dope Zr into the layered transitional metal chalcogenide PtSe2. With a new structure type (oC68), it is the first Pt-based ternary chalcogenide with group 4 elements (Ti, Zr, and Hf). The crystal structure adopts the orthorhombic space group Cmmm with lattice parameters of a = 15.637(6) Å, b = 26.541(10) Å, c = 3.6581(12) Å, and V = 1518.2(9) Å3. This unusual structure consists of several building units: chains of edge-sharing selenium trigonal prisms and octahedra centered by zirconium atoms, chains of corner-shared square pyramid, and square planar centered by Pt atoms. The condensation of these building blocks forms a unique structure with bilayered Zr5.54Pt6Se19 slabs stacking along the b direction and large channels parallel to the c direction within the bilayered slabs. Band structure calculations suggest that partial occupancy of Zr atoms creates a pseudo gap at the Fermi level and is likely the main cause for the stability of this new phase.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article