The crystal structure, chemical bonding, and magnetic properties of the intercalation compounds CrxZrTe2 (x = 0–0.3)

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Vol. 270; p. 115218
• Main Authors: Shkvarin, A.S., Titov, A.A., Merentsov, A.I., Shkvarina, E.G., Postnikov, M.S., Píš, I., Nappini, S., Agzamova, P.A., Volegov, A.S., Titov, A.N.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01-08-2021; Elsevier BV
• Subjects: Chemical bonds; Chromium; Crystal structure; Crystals; Electronic structure; Intercalation; Intercalation compounds; Magnetic properties; Spin glass; Spin polarization; Transition metal dichalcogenides; Zirconium; Spin polarization; Electronic structure; Transition metal dichalcogenides; Spin glass; Crystal structure
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2021.115218

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•A layered phase CrxZrTe2 in concentration range 0 < x ≤ 0.3 were synthesized.•Crystal structure was refinement.•The magnetic properties of the materials were measured.•Occupation by Cr atoms of the tetrahedral sites along with octahedral was observed.•Formation of a chemical bond due to the Cr3d/Zr4d–hybridization states can be assumed.
New intercalation compounds CrxZrTe2 were synthesized in the Cr concentration range of x = 0–0.3. A thorough study of the crystal and electronic structure has been performed. It was found that there is competition in the distribution of the Cr atoms over the octa- and tetrahedral sites in the van der Waals gap, depending on the Cr content. The ordering of the Cr atoms was found at x ≥ 0.25; at the same time, the lattice symmetry decreases from trigonal P-3m1 to monoclinic F2/m. This ordering stabilizes the octahedral coordination of the Cr atoms by Te atoms. The analysis of the experimental data on the electronic structure and DOS calculations showed that the Cr 3d states are spin-split. However, these Cr states are still overlapped by non-spin-split Zr and Te states.