Crystal Structure and Electronic Properties of New Compound Zr6.5Pt6Se19
- 27 May 2020
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 59 (12), 8196-8202
- https://doi.org/10.1021/acs.inorgchem.0c00522
Abstract
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.Funding Information
- Air Force Office of Scientific Research (FA9550-15-1-0236, FA9550-19-1-0037)
- Division of Materials Research (1700030, 1921581)
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