12166-47-1

Usage

Chemical Properties

-325 mesh powder(s) [ALF95]

InChI:InChI=1/2Se.Zr/rSe2Zr/c1-3-2

Upstream product

• 7782-49-2 selenium 
• 7440-67-7 zirconium 
• 7440-67-7 zirconium(IV) oxide 
• 10026-11-6 zirconium(IV) chloride 
• 39294-10-5 ZrTe₃ 

Relevant academic research and scientific papers

Zr7(Sb,Se)4 - A polar variant of the Nb7P4 structure type

Single crystals of Zr7Sb1.6(1)Se2,4 were obtained by arc-melting of compressed mixtures of Zr, ZrSb2, and ZrSe2, followed by annealing at 1300 °C in an induction furnace using traces of iodine to promote crystal growth. The crystal structure (a = 375.98(4), b = 1662.6(2), c = 1476.7(2) pm, V = 923.1(2) 106 pm3, Cmc21,, Z = 4) was determined by single crystal X-ray means. Zr7Sb1.69(1)Se2.4 forms a unique polar structure composed of condensed tri-capped trigonal prismatic Zr9 clusters, being stabilized by interstitial Sb/Se atoms. The remaining Sb and Se atoms reside in mono- and bi-capped trigonal prismatic Zr7 and Zr8 clusters, respectively, of the extended cluster network. Characteristic structural distinctions and relations between Zr7(Sb1Se)4 and congeneric Zr7P4 are highlighted.

Thermodynamic Evaluation of Chemical Transport of VSe2 and ZrSe2 with Сl2 and I2 as Transporting Agents

Abstract: To study chemical transport and refine synthetic routes, single crystals of vanadium and zirconium diselenides were grown by the chemical transport reaction method using I2 and Cl2 as transporting agents. The thermodynamic parameters of chemical transport have been evaluated, and the mass transfer direction in a growth ampoule has been determined. The phase composition of the samples has been examined by X?ray powder diffraction. Analysis of X-ray powder diffraction patterns of samples from the low- and high-temperature zones of the growth ampoule has confirmed the predictions based on thermodynamic calculations. With both transporting agents, ZrSe2 transport occurs from the cold to the hot zone of the ampoule, while the direction of VSe2 transport depends on the nature of the transporting agent. With I2 as a transporting agent, transport occurs from the hot to the cold zone of the ampoule, while with Cl2, in the opposite mass transfer direction is observed. Microphotographs of the samples are consistent with thermodynamic and X?ray diffraction data. The results can be used to optimize the technology of producing layered transition metal dichalcogenides.

Crystal Structure and Electronic Properties of New Compound Zr6.5Pt6Se19

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) ?, b = 26.541(10) ?, c = 3.6581(12) ?, and V = 1518.2(9) ?3. 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.

Synthesis and spectroscopic characterization of alkali-metal intercalated ZrSe2

We report on the synthesis and spectroscopic characterization of alkali metal intercalated ZrSe2 single crystals. ZrSe2 is produced by chemical vapour transport and then Li is intercalated. Intercalation is performed from the liquid phase (via butyllithium) and from the vapour phase. Raman spectroscopy of intercalated ZrSe2 reveals phonon energy shifts of the Raman active A1g and Eg phonon modes, the disappearance of two-phonon modes and new low wavenumber Raman modes. Angle-resolved photoemission spectroscopy is used to perform a mapping of the Fermi surface revealing an electron concentration of 4.7 × 1014 cm-2. We also perform vapour phase intercalation of K and Cs into ZrSe2 and observe similar changes in the Raman modes as for the Li case.

Layered Sodium Titanium Trichalcogenide Na2TiCh3Framework (Ch = S, Se): A Rich Crystal and Electrochemical Chemistry

The synthesis and characterization of novel alkaline-rich transition-metal chalcogenides is an intriguing task for solid-state chemists and battery researchers. This class of materials allures by its rich compositional variety, high theoretical capacities, and sometimes surprising electrochemistry. Using electrochemically inactive O3-type Li2TiS3as a starting point, we embark on the synthesis and electrochemical characterization of five novel chalcogenides: Na2TiS3, Na2TiSe3, Na2ZrS3, Na2ZrSe3, and finally Na1.5[Li0.5Ti]S3. All compounds crystallize in the layered O3 structure type but show different electrochemical activities. In particular, Na2TiS3proves to be an interesting cathode material: the exchange of Li for Na unlocks electrochemical activity and allows for sustained electrochemical cycling of up to 1.8 Na per formula unit. We elucidate the structural evolution of the NaxTiS3framework during cycling and find a reversible structural transformation from O3 to O1 stacking of the TiS3octahedral layers. These findings could help understand the origin of anionic redox activity in the materials based on d0transition metals while opening another direction toward cathode materials comprising solely abundant elements.