Composite Icosahedron/Cube Endohedral Clusters in Rh<sub>2</sub>Cd<sub>15</sub>

Xie, Weiwei; Liu, Minhao; Wang, Zhijun; Ong, N. P.; Cava, R. J.

doi:10.1021/acs.inorgchem.6b01000

Cited by 5 publications

(5 citation statements)

References 25 publications

(40 reference statements)

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“…During the review of this manuscript, we became aware of unpublished information giving evidence for the existence of RhCd . A recent report has also now appeared describing a second binary phase, Rh 2 Cd 15 , in the Rh–Cd system …”

Section: Results and Discussionmentioning

confidence: 99%

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Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis

et al. 2016

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Partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) techniques were applied to develop a crystal structure predictor for binary AB compounds. Models were trained and validated on the basis of the classification of 706 AB compounds adopting the seven most common structure types (CsCl, NaCl, ZnS, CuAu, TlI, β-FeB, and NiAs), through data extracted from Pearson’s Crystal Data and ASM Alloy Phase Diagram Database. Out of 56 initial variables (descriptors based on elemental properties only), 31 were selected in as unbiased manner as possible through a procedure of forward selection and backward elimination, with the quality of the model evaluated by measuring the cluster resolution at each step. PLS-DA gave sensitivity of 96.5%, specificity of 66.0%, and accuracy of 77.1% for the validation set data, whereas SVM gave sensitivity of 94.2%, specificity of 92.7%, and accuracy of 93.2%, a significant improvement. Radii, electronegativity, and valence electrons, previously chosen intuitively in structure maps, were confirmed as important variables. PLS-DA and SVM could also make quantitative predictions of hypothetical compounds, unlike semiclassical approaches. The new compound RhCd was predicted to have the CsCl-type structure by PLS-DA (0.669 probability) and, at an even stronger confidence level, by SVM (0.918 probability). RhCd was synthesized by reaction of the elements at 800 °C and confirmed by X-ray diffraction to adopt the CsCl-type structure. SVM is thus a superior classification method in crystallography that is fast and makes correct, quantitative predictions; it may be more broadly applicable to help identify the structure of unknown compounds with any arbitrary composition.

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Section: Results and Discussionmentioning

confidence: 99%

“…55 A recent report has also now appeared describing a second binary phase, Rh 2 Cd 15 , in the Rh−Cd system. 56 3.5. Factors Influencing Structures of AB Compounds.…”

Section: Prediction and Experimentalmentioning

confidence: 99%

Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis

et al. 2016

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“…In the present investigation on the Rh–Cd binary system, − a new phase, Rh 3 Cd 5−δ , has been uncovered that occurs in close vicinity to RhCd (1:1). The phase is slightly cadmium-rich and represents a defect 2 × 2 × 2 superstructure of the body-centered-cubic (bcc)-type RhCd.…”

Section: Introductionmentioning

confidence: 84%

A Vacancy-Driven Intermetallic Phase: Rh₃Cd_5−δ (δ ∼ 0.56)

et al. 2021

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A nonstoichiometric line phase, Rh 3 Cd 5−δ (δ ∼ 0.56), is found in close vicinity to RhCd and structurally characterized by single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopy. The compound crystallizes in the cubic space group Im3m (No. 229) with lattice constant a = 6.3859(9) Å and represents a 2 × 2 × 2 superstructure of RhCd, which accommodates a vacancy concentration of nearly 6% in its crystal structure. The first-principles electronic structure calculation on a hypothetical ordered configuration of Rh 3 Cd 5−δ reveals that Rh−Cd heteroatomic interaction plays a major role in the stability of the compound. A combination of the total energy, formation energy, and crystal orbital Hamilton population calculations on hypothetical model configurations establishes that the compound upholds an optimum vacancy concentration in the Cd2a (Cd1) site for the stability of the phase.

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“…Rh 2 Cd 15 has an electron count of 48, with a prominent pseudogap near the Fermi level of the density of states. [20] Oliynyk and Mar et al used partial least-square discriminant analysis (PLS-DA) and support vector machine (SVM) techniques to predict the crystal structures of binary AB compounds, and their prediction successfully leads to the discovery of CsCl-type equiatomic compound RhCd. [21] An ordered defect variant of In 3 Pd 5 -type structure (Rh 2 Cd 5 ) was uncovered by Koley et al [22] Rh 2 Cd 5 is completely ordered with three Cd and one Rh position, and the site preference of Rh was justified using the first principles DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

“…The first binary compound (Rh 2 Cd 15 ) in Rh−Cd system was reported by Xie and Cava et al., which can be described as Rh embedded endohedral Cd clusters that are single‐ and double‐capped IC 10 composite icosahedra/cubes. Rh 2 Cd 15 has an electron count of 48, with a prominent pseudogap near the Fermi level of the density of states [20] . Oliynyk and Mar et al .…”

Section: Introductionmentioning

confidence: 99%

Influence of the Homoatomic and Multicenter Bonding on the Formation of CsCl‐type RhCd

Roy,

Giri

2024

Zeitschrift anorg allge chemie

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The electronic structure and chemical bonding analysis of the recently uncovered CsCl‐type RhCd have been discussed thoroughly in this article. It is observed that a more complex combination of long‐range heteroatomic (Rh‐Cd) and homoatomic (Rh‐Rh and Cd‐Cd) interactions as well as multicenter Rh‐Cd‐Rh interactions influence the formation of CsCl type‐RhCd. On the other hand, the other two structurally closely related phases (Rh2Cd5 and Rh3Cd5−δ) are mostly dominated by the partially covalent Rh‐Cd heteroatomic interactions.

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Composite Icosahedron/Cube Endohedral Clusters in Rh₂Cd₁₅

Cited by 5 publications

References 25 publications

Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis

Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis

A Vacancy-Driven Intermetallic Phase: Rh₃Cd_5−δ (δ ∼ 0.56)

Influence of the Homoatomic and Multicenter Bonding on the Formation of CsCl‐type RhCd

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Composite Icosahedron/Cube Endohedral Clusters in Rh2Cd15

Cited by 5 publications

References 25 publications

Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis

Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis

A Vacancy-Driven Intermetallic Phase: Rh3Cd5−δ (δ ∼ 0.56)

Influence of the Homoatomic and Multicenter Bonding on the Formation of CsCl‐type RhCd

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Composite Icosahedron/Cube Endohedral Clusters in Rh₂Cd₁₅

A Vacancy-Driven Intermetallic Phase: Rh₃Cd_5−δ (δ ∼ 0.56)