New quasi-2D nickel-gallium mixed chalcogenides based on the Cu3Au-type extended fragments

Alexey N. Kuznetsov; Ekaterina A. Stroganova; Alexey A. Serov; Denis I. Kirdyankin; Vladimir M. Novotortsev

doi:10.1016/j.jallcom.2016.11.292

New quasi-2D nickel-gallium mixed chalcogenides based on the Cu₃Au-type extended fragments

Alexey N. Kuznetsov, Ekaterina A. Stroganova, Alexey A. Serov, Denis I. Kirdyankin, Vladimir M. Novotortsev

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

Three new mixed nickel-gallium chalcogenides, Ni_6.10GaS₂(I4/mmm, a = 3.5310(5) Å, c = 17.968(4) Å, Z = 2, R₁ = 0.014), Ni_5.63GaSe₂(I4/mmm, a = 3.5995(3) Å, c = 18.517(3) Å, Z = 2, R₁ = 0.018), and Ni_8.54Ga₂Se₂(I4/mmm, a = 3.5810(5) Å, c = 25.506(5) Å, Z = 2, R₁ = 0.028), have been synthesized by a high-temperature ampoule route and characterized from single-crystal diffraction data, with their compositions supported by the EDS data. They belong to the relatively rare Ni_7−xMQ₂/Ni_10−xM₂Q₂type of structures (M[dbnd]Ge, Sn, Sb, In), and are built from gallium-centered nickel cuboctahedra of the Cu₃Au type, alternating along the c axis with either nickel-sulfur fragments of the Li₂O and Cu₂Sb/NaCl types, or with nickel-selenium fragments of the Cu₂Sb/NaCl type. DFT calculations show close relationship of electronic structures of these ternary compounds to their parent intermetallic, Ni₃Ga. Metallic conductivity and paramagnetic properties are predicted for all three. The bonding pattern, investigated via the ELI-D topological analysis, shows the multi-centered nickel-gallium bonds in the Cu₃Au-type fragments. Magnetic measurements on Ni_5.63GaSe₂show it to have an antiferromagnetic transition at 7 K and to obey the Curie-Weiss law above 160 K.

Original language	English
Pages (from-to)	413-422
Number of pages	10
Journal	Journal of Alloys and Compounds
Volume	696
DOIs	https://doi.org/10.1016/j.jallcom.2016.11.292
State	Published - 2017
Externally published	Yes

Funding

The use of SEM and supercomputer equipment was facilitated by the Moscow University Development Program. This work was supported by Russian Science Foundation (Grant No. 14-13-01115 ).

Funders	Funder number
Russian Science Foundation	14-13-01115

Keywords

Chalcogenides
Crystal structure
DFT calculations
Intermetallics
Transition metal alloys and compounds
X-ray diffraction

Access to Document

10.1016/j.jallcom.2016.11.292

Cite this

@article{372abc746b284a88b954fca3a9d74e04,

title = "New quasi-2D nickel-gallium mixed chalcogenides based on the Cu3Au-type extended fragments",

abstract = "Three new mixed nickel-gallium chalcogenides, Ni6.10GaS2(I4/mmm, a = 3.5310(5) {\AA}, c = 17.968(4) {\AA}, Z = 2, R1 = 0.014), Ni5.63GaSe2(I4/mmm, a = 3.5995(3) {\AA}, c = 18.517(3) {\AA}, Z = 2, R1 = 0.018), and Ni8.54Ga2Se2(I4/mmm, a = 3.5810(5) {\AA}, c = 25.506(5) {\AA}, Z = 2, R1 = 0.028), have been synthesized by a high-temperature ampoule route and characterized from single-crystal diffraction data, with their compositions supported by the EDS data. They belong to the relatively rare Ni7−xMQ2/Ni10−xM2Q2type of structures (M[dbnd]Ge, Sn, Sb, In), and are built from gallium-centered nickel cuboctahedra of the Cu3Au type, alternating along the c axis with either nickel-sulfur fragments of the Li2O and Cu2Sb/NaCl types, or with nickel-selenium fragments of the Cu2Sb/NaCl type. DFT calculations show close relationship of electronic structures of these ternary compounds to their parent intermetallic, Ni3Ga. Metallic conductivity and paramagnetic properties are predicted for all three. The bonding pattern, investigated via the ELI-D topological analysis, shows the multi-centered nickel-gallium bonds in the Cu3Au-type fragments. Magnetic measurements on Ni5.63GaSe2show it to have an antiferromagnetic transition at 7 K and to obey the Curie-Weiss law above 160 K.",

keywords = "Chalcogenides, Crystal structure, DFT calculations, Intermetallics, Transition metal alloys and compounds, X-ray diffraction",

author = "Kuznetsov, {Alexey N.} and Stroganova, {Ekaterina A.} and Serov, {Alexey A.} and Kirdyankin, {Denis I.} and Novotortsev, {Vladimir M.}",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2017",

doi = "10.1016/j.jallcom.2016.11.292",

language = "English",

volume = "696",

pages = "413--422",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier",

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TY - JOUR

T1 - New quasi-2D nickel-gallium mixed chalcogenides based on the Cu3Au-type extended fragments

AU - Kuznetsov, Alexey N.

AU - Stroganova, Ekaterina A.

AU - Serov, Alexey A.

AU - Kirdyankin, Denis I.

AU - Novotortsev, Vladimir M.

PY - 2017

Y1 - 2017

N2 - Three new mixed nickel-gallium chalcogenides, Ni6.10GaS2(I4/mmm, a = 3.5310(5) Å, c = 17.968(4) Å, Z = 2, R1 = 0.014), Ni5.63GaSe2(I4/mmm, a = 3.5995(3) Å, c = 18.517(3) Å, Z = 2, R1 = 0.018), and Ni8.54Ga2Se2(I4/mmm, a = 3.5810(5) Å, c = 25.506(5) Å, Z = 2, R1 = 0.028), have been synthesized by a high-temperature ampoule route and characterized from single-crystal diffraction data, with their compositions supported by the EDS data. They belong to the relatively rare Ni7−xMQ2/Ni10−xM2Q2type of structures (M[dbnd]Ge, Sn, Sb, In), and are built from gallium-centered nickel cuboctahedra of the Cu3Au type, alternating along the c axis with either nickel-sulfur fragments of the Li2O and Cu2Sb/NaCl types, or with nickel-selenium fragments of the Cu2Sb/NaCl type. DFT calculations show close relationship of electronic structures of these ternary compounds to their parent intermetallic, Ni3Ga. Metallic conductivity and paramagnetic properties are predicted for all three. The bonding pattern, investigated via the ELI-D topological analysis, shows the multi-centered nickel-gallium bonds in the Cu3Au-type fragments. Magnetic measurements on Ni5.63GaSe2show it to have an antiferromagnetic transition at 7 K and to obey the Curie-Weiss law above 160 K.

AB - Three new mixed nickel-gallium chalcogenides, Ni6.10GaS2(I4/mmm, a = 3.5310(5) Å, c = 17.968(4) Å, Z = 2, R1 = 0.014), Ni5.63GaSe2(I4/mmm, a = 3.5995(3) Å, c = 18.517(3) Å, Z = 2, R1 = 0.018), and Ni8.54Ga2Se2(I4/mmm, a = 3.5810(5) Å, c = 25.506(5) Å, Z = 2, R1 = 0.028), have been synthesized by a high-temperature ampoule route and characterized from single-crystal diffraction data, with their compositions supported by the EDS data. They belong to the relatively rare Ni7−xMQ2/Ni10−xM2Q2type of structures (M[dbnd]Ge, Sn, Sb, In), and are built from gallium-centered nickel cuboctahedra of the Cu3Au type, alternating along the c axis with either nickel-sulfur fragments of the Li2O and Cu2Sb/NaCl types, or with nickel-selenium fragments of the Cu2Sb/NaCl type. DFT calculations show close relationship of electronic structures of these ternary compounds to their parent intermetallic, Ni3Ga. Metallic conductivity and paramagnetic properties are predicted for all three. The bonding pattern, investigated via the ELI-D topological analysis, shows the multi-centered nickel-gallium bonds in the Cu3Au-type fragments. Magnetic measurements on Ni5.63GaSe2show it to have an antiferromagnetic transition at 7 K and to obey the Curie-Weiss law above 160 K.

KW - Chalcogenides

KW - Crystal structure

KW - DFT calculations

KW - Intermetallics

KW - Transition metal alloys and compounds

KW - X-ray diffraction

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U2 - 10.1016/j.jallcom.2016.11.292

DO - 10.1016/j.jallcom.2016.11.292

M3 - Article

AN - SCOPUS:84997796181

SN - 0925-8388

VL - 696

SP - 413

EP - 422

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -