Thermal stability of the CuZrSe2

• Published in: Journal of solid state chemistry 2023-12, Vol.328, p.124307, Article 124307
• Main Authors: Shkvarina, Elena G., Shkvarin, Alexey S., Titov, Alexey A., Postnikov, Mikhail S., Plaisier, Jasper R., Gigli, Lara, Gaboardi, Mattia, Titov, Alexander N.
• Format: Article
• Language: English
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2023.124307

The CuZrSe2 compound was synthesized for the first time by intercalation of Cu into the ZrSe2 lattice at room temperature. Experimental study of the thermal stability of CuZrSe2 has been performed by in-situ temperature-dependent synchrotron radiation X-ray diffraction (SR-XRPD). CuZrSe2 has a layered structure with space group P3‾m1. The copper atoms at room temperature in the interlayer space are octa- and tetrahedrally coordinated by selenium. Heating leads the decomposition of the main layered phase into binary copper chalcogenides and zirconium trichalcogenide as previously shown for CuxZrTe2. With the increase in temperature the octahedral sites in main layered phase become empty, copper atoms occupy the tetrahedral sites only. Thus, the high-temperature form of CuZrSe2 has a delafossite-like structure. Crystal structure for CuZrSe2. [Display omitted] •The synthesis of CuZrSe2 has been performed.•A study of the crystal structure during in-situ heating was performed.•The limit to the existence of the layered phase has been established.•The mechanism of CuZrSe2 decay at high temperatures is proposed.•Stability criterion for materials with delaphossite structure proposed.