| 1. |
- Babizhetskyy, Volodymyr, et al.
(författare)
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Crystal and electronic structures of the new ternary gallide Zr12Pd40−xGa31+y (x = 0–1.5, y = 0–0.5)
- 2023
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Ingår i: Journal of Solid State Chemistry. - 0022-4596 .- 1095-726X. ; 327
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Tidskriftsartikel (refereegranskat)abstract
- Zr12Pd40Ga31 was prepared from the elements by arc melting under argon and subsequent annealing at 870 K for 720 h. Single-crystal X-ray diffraction reveals that Zr12Pd40Ga31 crystallizes in a new hexagonal structure type: Pearson symbol (PS) hP166, space group P6/mmm, a = 18.7670(6) Ǻ, c = 8.6634(6) Ǻ). The crystal structure consists of three types of atomic layers – two flat sheets at z = 0 (layer A) and z = 0.5 (C) and one corrugated at z = 0.25 and z = 0.75 (B), which stack in the sequence … ABCB … along the [001] direction. The structure shows close vicinity to a series of hexagonal structures with PS hP164–hP171. These compounds show peculiar structural variability expressed in the different atomic occupations of the Wyckoff positions along and around the 3-fold and 6-fold axes. Homogeneity range and lattice parameters of new ternary compound Zr12Pd40−xGa31+y (x = 0–1.5, y = 0–0.5) have been refined from EDX and powder XRD data. Electronic structure calculations and bonding analysis have been performed for an idealized model revealing domination of the Pd–Ga and Ga–Ga interactions.
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| 2. |
- Babizhetskyy, Volodymyr, et al.
(författare)
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New intermetallics R1+xZr1−xNi (R = Er–Tm, x ~ 0.5) with the TiNiSi type of structure
- 2021
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Ingår i: Intermetallics (Barking). - : Elsevier BV. - 0966-9795 .- 1879-0216. ; 137
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Tidskriftsartikel (refereegranskat)abstract
- A new series of isostructural rare earth compounds R1+xZr1−xNi (R = Er, Tm, Lu; x ~ 0.5) was synthesized from the elements by arc melting and subsequent annealing at 870 K for 1400 h. The crystal structures of the intermetallic compounds were investigated by means of single-crystal X-ray diffraction. They all crystallize in the TiNiSi structure type (space group Pnma, No. 62, oP12). In R1+xZr1−xNi, the R/Zr statistical mixture leading to nonequiatomic compositions occupies the position corresponding to the nickel site of the TiNiSi structure type. The calculated shortest interatomic distances are close to the sums of the single-bond covalent radii of respective elements. Electronic structure calculations performed with the tight-binding LMTO method revealed the non-zero density of states at the Fermi level and suggest metallic character. R1+xZr1−xNi (R = Er, Tm, Lu; x ~ 0.5) undergoes no long-range magnetic ordering down to 2 K.
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