Ternary Gallide Hf7Pd7Ga3: Crystal and Electronic Structures

Volodymyr Babizetskyy; Oksana Myakush; Anatoliy Zelinskiy; Bogdan Kotur; Chong Zheng; Volodymyr Smetana; Anja Verena Mudring

doi:10.1002/zaac.202400204

Ternary Gallide Hf₇Pd₇Ga₃: Crystal and Electronic Structures

Volodymyr Babizetskyy^*, Oksana Myakush, Anatoliy Zelinskiy, Bogdan Kotur, Chong Zheng, Volodymyr Smetana, Anja Verena Mudring^*

^*Corresponding author af dette arbejde

Institut for Bio- og Kemiteknologi - Process and Materials Engineering - Åbogade 40

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

Abstract

Hf₇Pd₇Ga₃ has been obtained by arc melting the elements under argon atmosphere. The crystal structure of the new compound has been determined from single-crystal X-ray diffraction data, while powder X-ray diffraction has been applied for the characterization of polycrystalline samples. Hf₇Pd₇Ga₃ (oS68, Cmce, a = 12.948(4), b = 9.585(3), c = 9.581(3) Å, Z = 4) crystallizes with a ternary version of the Zr₇Ni₁₀ type of structure exhibiting a statistical mixture of palladium and gallium atoms on three crystallographically independent nickel sites. The crystal structure of Hf₇Pd₇Ga₃ features a Pd–Ga framework built of sinusoidal layers of Pd and Ga, which stack along the b axis sandwiching the Hf atoms. Density functional theory calculations for Hf₇Pd₇Ga₃ in an idealized, ordered structure and, for comparison, hypothetical Hf₇Pd₁₀ reveal that partial substitution of Pd by Ga helps to alleviate the strong Pd–Pd antibonding interactions observed in Ga-free Hf₇Pd₁₀.

Originalsprog	Engelsk
Artikelnummer	e202400204
Tidsskrift	Zeitschrift fur Anorganische und Allgemeine Chemie
Vol/bind	651
Nummer	5
ISSN	0044-2313
DOI	https://doi.org/10.1002/zaac.202400204
Status	Udgivet - 24 mar. 2025

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title = "Ternary Gallide Hf7Pd7Ga3: Crystal and Electronic Structures",

abstract = "Hf7Pd7Ga3 has been obtained by arc melting the elements under argon atmosphere. The crystal structure of the new compound has been determined from single-crystal X-ray diffraction data, while powder X-ray diffraction has been applied for the characterization of polycrystalline samples. Hf7Pd7Ga3 (oS68, Cmce, a = 12.948(4), b = 9.585(3), c = 9.581(3) {\AA}, Z = 4) crystallizes with a ternary version of the Zr7Ni10 type of structure exhibiting a statistical mixture of palladium and gallium atoms on three crystallographically independent nickel sites. The crystal structure of Hf7Pd7Ga3 features a Pd–Ga framework built of sinusoidal layers of Pd and Ga, which stack along the b axis sandwiching the Hf atoms. Density functional theory calculations for Hf7Pd7Ga3 in an idealized, ordered structure and, for comparison, hypothetical Hf7Pd10 reveal that partial substitution of Pd by Ga helps to alleviate the strong Pd–Pd antibonding interactions observed in Ga-free Hf7Pd10.",

keywords = "crystal structure, electronic structure, gallides, intermetallic compound, polar intermetallic",

author = "Volodymyr Babizetskyy and Oksana Myakush and Anatoliy Zelinskiy and Bogdan Kotur and Chong Zheng and Volodymyr Smetana and Mudring, {Anja Verena}",

note = "Publisher Copyright: {\textcopyright} 2025 The Author(s). Zeitschrift f{\"u}r anorganische und allgemeine Chemie published by WILEY-VCH GmbH.",

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T1 - Ternary Gallide Hf7Pd7Ga3

T2 - Crystal and Electronic Structures

AU - Babizetskyy, Volodymyr

AU - Myakush, Oksana

AU - Zelinskiy, Anatoliy

AU - Kotur, Bogdan

AU - Zheng, Chong

AU - Smetana, Volodymyr

AU - Mudring, Anja Verena

PY - 2025/3/24

Y1 - 2025/3/24

N2 - Hf7Pd7Ga3 has been obtained by arc melting the elements under argon atmosphere. The crystal structure of the new compound has been determined from single-crystal X-ray diffraction data, while powder X-ray diffraction has been applied for the characterization of polycrystalline samples. Hf7Pd7Ga3 (oS68, Cmce, a = 12.948(4), b = 9.585(3), c = 9.581(3) Å, Z = 4) crystallizes with a ternary version of the Zr7Ni10 type of structure exhibiting a statistical mixture of palladium and gallium atoms on three crystallographically independent nickel sites. The crystal structure of Hf7Pd7Ga3 features a Pd–Ga framework built of sinusoidal layers of Pd and Ga, which stack along the b axis sandwiching the Hf atoms. Density functional theory calculations for Hf7Pd7Ga3 in an idealized, ordered structure and, for comparison, hypothetical Hf7Pd10 reveal that partial substitution of Pd by Ga helps to alleviate the strong Pd–Pd antibonding interactions observed in Ga-free Hf7Pd10.

AB - Hf7Pd7Ga3 has been obtained by arc melting the elements under argon atmosphere. The crystal structure of the new compound has been determined from single-crystal X-ray diffraction data, while powder X-ray diffraction has been applied for the characterization of polycrystalline samples. Hf7Pd7Ga3 (oS68, Cmce, a = 12.948(4), b = 9.585(3), c = 9.581(3) Å, Z = 4) crystallizes with a ternary version of the Zr7Ni10 type of structure exhibiting a statistical mixture of palladium and gallium atoms on three crystallographically independent nickel sites. The crystal structure of Hf7Pd7Ga3 features a Pd–Ga framework built of sinusoidal layers of Pd and Ga, which stack along the b axis sandwiching the Hf atoms. Density functional theory calculations for Hf7Pd7Ga3 in an idealized, ordered structure and, for comparison, hypothetical Hf7Pd10 reveal that partial substitution of Pd by Ga helps to alleviate the strong Pd–Pd antibonding interactions observed in Ga-free Hf7Pd10.

KW - crystal structure

KW - electronic structure

KW - gallides

KW - intermetallic compound

KW - polar intermetallic

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M3 - Journal article

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