Chemical substitution of Zn in the structure of ordered Cu6Zn2Sb2: A structural and theoretical study

Misra, Samiran; Mallick, Subhadip; Koley, Biplab; Wang, Fei; Chatterjee, Swastika; Jana, Partha P.

doi:10.1016/j.solidstatesciences.2020.106333

Cited by 7 publications

(12 citation statements)

References 32 publications

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“…In Cu 6 Zn 2 Sb 2, unusual atomic ordering between neighbouring Cu and Zn has been observed. At the Zn rich end, two compounds were uncovered where specific chemical substitution of one Cu position (out of two) by Zn was detected [23–24] . Another interesting example of selective substitution was recently reported by Osman and Bobev, where Zn selectively substitutes one of the Li‐positions in Li 15 Ge 4 and forms Li 14 ZnGe 4 [25]…”

Section: Introductionmentioning

confidence: 99%

“…The importance of specific site preference [22–27] in the pseudo‐binary/ ternary system motivates us to reinvestigate InPd 3‐x Cu x (x=0–1). In this report, the InPd 3‐x Cu x (x=0–1) were synthesized by conventional high temperature method, and crystal structures were reinvestigated by single crystal and powder X‐ray diffraction and first‐principles electronic structure calculations.…”

Section: Introductionmentioning

confidence: 99%

“…At the Zn rich end, two compounds were uncovered where specific chemical substitution of one Cu position (out of two) by Zn was detected. [23][24] Another interesting example of selective substitution was recently reported by Osman and Bobev, where Zn selectively substitutes one of the Li-positions in Li 15 Ge 4 and forms Li 14 ZnGe 4 . [25] The importance of specific site preference [22][23][24][25][26][27] in the pseudo-binary/ ternary system motivates us to reinvestigate InPd 3-x Cu x (x = 0-1).…”

Section: Introductionmentioning

confidence: 99%

“…[23][24] Another interesting example of selective substitution was recently reported by Osman and Bobev, where Zn selectively substitutes one of the Li-positions in Li 15 Ge 4 and forms Li 14 ZnGe 4 . [25] The importance of specific site preference [22][23][24][25][26][27] in the pseudo-binary/ ternary system motivates us to reinvestigate InPd 3-x Cu x (x = 0-1). In this report, the InPd 3-x Cu x (x = 0-1) were synthesized by conventional high temperature method, and crystal structures were reinvestigated by single crystal and powder X-ray diffraction and first-principles electronic structure calculations.…”

Section: Introductionmentioning

confidence: 99%

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Selective Chemical Substitution of Cu in the Structure of TiAl₃ Type InPd₃: Experimental and Theoretical Studies

et al. 2022

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InPd 3-x Cu x (x = 0-1) were prepared by high temperature synthesis starting from the highly pure constituent elements. The crystal structures were determined by X-ray diffraction. In the structure of InPd 3-x Cu x (x = 0-1), Cu stabilizes the TiAl 3 -type InPd 3 and selectively substitutes one of the two Pd positions and at the limiting composition ordered InPd 2 Cu is formed where Cu completely occupies that position. The intriguing selective substitution was investigated by first-principles total energy calculations followed by electronic structure and chemical bonding analysis.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Selective Chemical Substitution of Cu in the Structure of TiAl₃ Type InPd₃: Experimental and Theoretical Studies

et al. 2022

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“…Cu5.5 Zn2.5Sb2 and Cu5Zn3Sb2, where Zn selectively chooses one of the two different Cu-sites of Cu6Zn2Sb2. The site preference of Zn was established by the combinations of X-ray, neutron diffraction, and first-principle total energy calculations [8,9].…”

Section: Introductionmentioning

confidence: 99%

Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

Roy

Kuila

2023

Preprint

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The unique site substitution of Zn in the structure of tetragonal Cu3Zn2Sb2 and the substitution of Cu in the binary InPd3, followed by the formation of Cu5Zn3Sb2 and InPd2Cu has been addressed from fundamental perspectives. First principles total energy calculations, and semi-empirical electronic structure calculations using both the density of states, crystal orbital Hamilton population, and Mulliken population analysis were performed to understand the observed compositional range for both the titled cases and to address the “coloring problem” for the experimentally observed site preferences.

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A Theoretical Study on the Unique Site Preference and Atomic Ordering of Hexagonal CoSn‐type Ternary Intermetallic Compound Co₃Ge₂Sn

Roy

2023

Zeitschrift anorg allge chemie

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The inclusion of Ge in hexagonal B35 type CoSn leads to the formation of a new ternary substituted ordered variant Co3Ge2Sn. The experimentally reported crystallographic site‐occupancy pattern of this compound has been fundamentally addressed by the PBE‐GGA density functional theory‐based Mulliken population analysis. The site preference of Ge in the structure of Co3Ge2Sn is governed by the rule of ‘topological charge stabilization’. It turns out that the covalent inter‐layer heteroatomic Co−Ge bonds play a profound impact on the formation and stability of the compound. The structure of Co3Ge2Sn is decided by a combined factor of site energy and bond energy.

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Chemical substitution of Zn in the structure of ordered Cu6Zn2Sb2: A structural and theoretical study

Cited by 7 publications

References 32 publications

Selective Chemical Substitution of Cu in the Structure of TiAl₃ Type InPd₃: Experimental and Theoretical Studies

Selective Chemical Substitution of Cu in the Structure of TiAl₃ Type InPd₃: Experimental and Theoretical Studies

Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

A Theoretical Study on the Unique Site Preference and Atomic Ordering of Hexagonal CoSn‐type Ternary Intermetallic Compound Co₃Ge₂Sn

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Chemical substitution of Zn in the structure of ordered Cu6Zn2Sb2: A structural and theoretical study

Cited by 7 publications

References 32 publications

Selective Chemical Substitution of Cu in the Structure of TiAl3 Type InPd3: Experimental and Theoretical Studies

Selective Chemical Substitution of Cu in the Structure of TiAl3 Type InPd3: Experimental and Theoretical Studies

Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

A Theoretical Study on the Unique Site Preference and Atomic Ordering of Hexagonal CoSn‐type Ternary Intermetallic Compound Co3Ge2Sn

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Selective Chemical Substitution of Cu in the Structure of TiAl₃ Type InPd₃: Experimental and Theoretical Studies

Selective Chemical Substitution of Cu in the Structure of TiAl₃ Type InPd₃: Experimental and Theoretical Studies

A Theoretical Study on the Unique Site Preference and Atomic Ordering of Hexagonal CoSn‐type Ternary Intermetallic Compound Co₃Ge₂Sn