First principle study of structural, elastic and electronic properties of APt<sub>3</sub> (A=Mg, Sc, Y and Zr)

Benamer, A.; Roumili, A.; Medkour, Y.; Charifi, Z.

doi:10.1080/14786435.2017.1407879

Cited by 5 publications

(4 citation statements)

References 36 publications

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“…Consistently, the calculated ELF distribution map for the (100) plane reveals electron localization domains (ELF = 0.8) next to the Y atom site and a low ELF value of 0.12 away from these regions (Figure c). The transfer of charge density from Y, which centers the [Pt 12 ] cuboctahedron, to Pt atoms is also evident from the analysis of Bader charges (Table ); the calculated values for Y and Pt agree well with the previous theoretical data for YPt 3 . The ELF distribution between adjacent Pt–Pt atoms forming the Pt 6 octahedron is more uniform, implying its metallic character.…”

Section: Resultssupporting

confidence: 82%

“… 98 The ELF distribution between adjacent Pt–Pt atoms forming the Pt 6 octahedron is more uniform, implying its metallic character. Similar to related structures with Sc, Zr, and Hf, 98 , 99 the ELF distribution in the (002) plane features the electron localization domains (ELF = 0.30), corresponding to weak pairwise Pt–Pt interactions ( Figure 3 c,d).…”

Section: Resultsmentioning

confidence: 99%

“…The transfer of charge density from Y, which centers the [Pt 12 ] cuboctahedron, to Pt atoms is also evident from the analysis of Bader charges (Table 3); the calculated values for Y and Pt agree well with the previous theoretical data for YPt 3 . 98 The ELF distribution between adjacent Pt−Pt atoms forming the Pt 6 octahedron is more uniform, implying its metallic character. Similar to related structures with Sc, Zr, and Hf, 98,99 the ELF distribution in the (002) plane features the electron localization domains (ELF = 0.30), corresponding to weak pairwise Pt−Pt interactions (Figure 3c,d).…”

Section: Electron Localization Functionmentioning

confidence: 99%

“…98 The ELF distribution between adjacent Pt−Pt atoms forming the Pt 6 octahedron is more uniform, implying its metallic character. Similar to related structures with Sc, Zr, and Hf, 98,99 the ELF distribution in the (002) plane features the electron localization domains (ELF = 0.30), corresponding to weak pairwise Pt−Pt interactions (Figure 3c,d). In the type-I model, the layers containing Y and Pt interleave with the layers composed of 4.8 2 boron nets along the z direction (Figure 4a) and correspond structurally to the substructures of YPt 3 (Figures 3c and S8a) and YB 6 (Figures 3a, and S8c,b), respectively.…”

Section: Electron Localization Functionmentioning

confidence: 99%

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Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Salamakha,

Sologub,

Stöger

et al. 2023

Inorg. Chem.

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Two new ternary platinum borides, YPt x B6–2x and YbPt x B6–2x , were obtained by argon-arc melting of the elements followed by annealing at 780 °C (750 °C). The structures of these compounds combine the fragments of CaB6- and AuCu3-type structures [space group Pm3̅m; x = 1.15, a = 4.0550(4) Å and x = 1.34, a = 4.0449(2) Å for YPt x B6–2x and YbPt x B6–2x , respectively; single-crystal X-ray diffraction]. Two possible variants of B/Pt ordering (space group P4/mmm) were created via a group-subgroup approach targeting the derived stoichiometry. The architecture of the type-I YPt x B6–2x structure model (a′ = a, b′ = b, c′ = c) combines the 4.82 boron nets alternating with the layers of Y and Pt; the type-II YPt x B6–2x structure model (a′ = 2a, b′ = 2b, c′ = c) exhibits columns of linked [B24] truncated cubes filled with Y running along the c axis. The striking features of both structural models are [B4Pt2] octahedra. The structural similarities with hitherto reported structures (YB2C2, M2Ni21B20, MNi21B20, and ErNiB4) were drawn supporting the verity of these models. A chemical bonding analysis for type-I and type-II YPt x B6–2x based on electron localization function distribution revealed a two-center interaction forming the 4.82 boron nets for type-I YPt x B6–2x and a covalent bonding within [B4Pt2] octahedra as well as a two-center interaction for B–B intraoctahedral bonds for type-II YPt x B6–2x . Analysis of Bader charges revealed the cationic character of the yttrium atoms. The interactions for nondistorted areas of the structures agree well with the bonding picture calculated for constituent building structures, YB6 and YPt3. Electronic structure calculations predict YPt x B6–2x to be a metal with the density of states of around N(E F) = 1 states eV–1 f.u.–1. The exploration of the Y–Pt–B system in the relevant concentration range elucidated the homogeneity field of YPt x B6–2x (0.90 ≤ x ≤ 1.40) and revealed the existence of three more ternary phases at 780 °C: YPt2B (space group P6222), YPt3B (space group P4mm), and YPt5B2 (space group C2/m).

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Section: Resultssupporting

confidence: 82%

Section: Resultsmentioning

confidence: 99%

Section: Electron Localization Functionmentioning

confidence: 99%

Section: Electron Localization Functionmentioning

confidence: 99%

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Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Salamakha,

Sologub,

Stöger

et al. 2023

Inorg. Chem.

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Stacking fault, dislocation dissociation, and twinning in Pt3Hf compounds: a DFT study

et al. 2021

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Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

Xiong

Jin

et al. 2021

Rare Met.

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First principle study of structural, elastic and electronic properties of APt₃ (A=Mg, Sc, Y and Zr)

Cited by 5 publications

References 36 publications

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Stacking fault, dislocation dissociation, and twinning in Pt3Hf compounds: a DFT study

Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

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First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr)

Cited by 5 publications

References 36 publications

Electronic and Structural Properties of MPtxB6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Electronic and Structural Properties of MPtxB6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Stacking fault, dislocation dissociation, and twinning in Pt3Hf compounds: a DFT study

Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

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First principle study of structural, elastic and electronic properties of APt₃ (A=Mg, Sc, Y and Zr)

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework