A new ternary nonstoichiometric ZrPtSe has been discovered as a part of effort to dope Zr into the layered transitional metal chalcogenide PtSe. With a new structure type (68), it is the first Pt-based ternary chalcogenide with group 4 elements (Ti, Zr, and Hf). The crystal structure adopts the orthorhombic space group with lattice parameters of = 15.637(6) Å, = 26.541(10) Å, = 3.6581(12) Å, and = 1518.2(9) Å. 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 ZrPtSe slabs stacking along the direction and large channels parallel to the 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.

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http://dx.doi.org/10.1021/acs.inorgchem.0c00522DOI Listing

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