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RESEARCH PAPER · Chemistry of Materials · 2024

Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel Materials

Linda S. Reitz, Jan Hempelmann, Peter C. Müller, Richard Dronskowski, Simon Steinberg

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Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel MaterialsOriginalExploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)4Phonon–Lithium Ion Interactions: A Case Study of LiM(SeO3)2 (M = Al, Ga, In, Sc, Y, and La)6Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te24Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system3SrAl8Rh2 – the first phase in the Sr/Al/Rh system and new representative of the CeAl8Fe2 type structure3Structural chemistry of intermetallic compounds for active site design in heterogeneous catalysis23Unprecedented Site Preference of Sn in the Structure of CoSn-Type NiIn1–xSnx (x < 0.7)4Equivalence of physical pressure and chemical pressure in the phase transformation of BiRxSc(1−x)O3 (R = Y and La) compounds3Hf6Al7 and Hf4.44(1)Nb1.56(1)Al7—the First Fully Ordered Main Group Metal Containing W6Fe7 Type Compound and its Ternary Coloring Variant0Bridging Experiment and Theory to Reveal Compounds in K–Zn(Cd)–Bi Systems1Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi21Tellurides as Zintl phases?4Doping Induced Magnetic and Electronic Phase Transitions in the Ferrimagnetic Half-Metallic Mn4Al11 Compound0Chemical Bonding Trends in Y 2 M 3 Si 5 ( M = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad R 2 M 3 X 5 Intermetallic Family1First-principles calculations on the adhesion strength, interfacial bonding and electronic structure of Fe(111)/NiAl(111) interface1Electronic states of the functional semiconducting silicides Mg 2 Si, BaSi 2 , and β -FeSi 21Ultralow Thermal Conductivity in Layered CuGe 2 Se 30Ultralow Thermal Conductivity in Layered CuGe 2 Se 35Tellurides as Zintl phases—to be or not to be?1s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe 2 Thermoelectrics6Mögliche Peierls‐Verzerrung durch die Bildung von Re 2 ‐Dimeren in den LaNiO 2 ‐Typ Nitriden Ln ReN 2 ( Ln = Pr, Nd)0Possible Peierls Distortion Through Re 2 Dimer Formation in the LaNiO 2 ‐Type Nitrides Ln ReN 2 ( Ln = Pr, Nd)1Enabling knowledge discovery from data0New insights into bonding in phase-change materials from ion-driven synthesis0Pressure-induced band-gap evolution governed by competing orbital coupling and lattice anharmonicity in Cu/Ag-stuffed zinc-blende X 2 YZ compounds0First-principles prediction of rare-earth and actinide aluminides with graphenelike aluminum layers at ambient pressure0Sm 26.25 Ge 22.75 O 5 : Oxidic Sm 30 Ge 4 O 5 Superclusters Embedded in a Zintl Polyanionic Framework0Enhancing phase stability, thermodynamic, mechanical, and thermophysical properties of Ni 3 Ti intermetallic alloy through Nb substitution—a first principles study1Extended Anionic Network in Mixed‐Valent Nitridocobaltates(I/II) Ln Co 2 N 2 ( Ln = La, Pr, Nd)0RE 4 Al 13 Pt 9 —New Representatives in the RE –Al–Pt System with the Ho 4 Ge 9 Ir 13 ‐Type Structure ( RE = Y, La‐Nd, Sm, Gd‐Dy)0High-Pressure Investigation of the I–N System: Discovery of the Nitric Ozonide [N3]3– (“Ozonitride”) Species and Multicenter Bonding in Iodine Frameworks0Phase-Pure Synthesis and Thermal Transport Properties of Metallic Telluride Cu5Ge2Te71Linking electronic bonding and short-range order to strength in α-titanium alloys: A first-principles study0

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  1. Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)

    Inorganics · 2024-07-12

    Leander Weinelt, Simon Steinberg

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  2. Phonon–Lithium Ion Interactions: A Case Study of LiM(SeO3)2 (M = Al, Ga, In, Sc, Y, and La)

    ACS Applied Materials & Interfaces · 2024-10-03

    Runxin Ouyang, Yu Lin Yang, Chaohong Guan, Hong Min Zhu

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  3. Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te2

    Journal of Physics Condensed Matter · 2024-12-30

    Leander Weinelt, Simon Steinberg

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  4. Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system

    Chemical Science · 2025-01-01

    Peter C. Müller, Linda S. Reitz, Stefan Engel, Richard Dronskowski, Oliver Janka

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  5. SrAl8Rh2 – the first phase in the Sr/Al/Rh system and new representative of the CeAl8Fe2 type structure

    Zeitschrift für Kristallographie - Crystalline Materials · 2025-01-01

    Stefan Engel, Maximilian Kai Reimann, Eteri Svanidze, Mitja Krnel, Nazar Zaremba, Markus König, Oliver Janka

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  6. Structural chemistry of intermetallic compounds for active site design in heterogeneous catalysis

    Chemical Science · 2025-01-01

    Nilanjan Roy, Kathryn L. MacIntosh, Mustafa Eid, Griffin A. Canning, Robert M. Rioux

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  7. Unprecedented Site Preference of Sn in the Structure of CoSn-Type NiIn1–xSnx (x < 0.7)

    Inorganic Chemistry · 2025-01-21

    Sandip K. Kuila, Parna Pramanik, Nilanjan Roy, Krishnendu Buxi, Anup Kumar Bera, Partha P. Jana

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  8. Equivalence of physical pressure and chemical pressure in the phase transformation of BiRxSc(1−x)O3 (R = Y and La) compounds

    Journal of Applied Physics · 2025-04-02

    Yixin Wang, Huijiadai Luo, Lu Cao, Guangtong Liu, Hua Ke, Yufan Zhou

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  9. Hf6Al7 and Hf4.44(1)Nb1.56(1)Al7—the First Fully Ordered Main Group Metal Containing W6Fe7 Type Compound and its Ternary Coloring Variant

    Zeitschrift für anorganische und allgemeine Chemie · 2025-04-30

    Elias C. J. Gießelmann, Lena Ruck, Stefan Engel, Bernd Morgenstern, Lars Schumacher, Guido Kickelbick, Oliver Janka

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  10. Bridging Experiment and Theory to Reveal Compounds in K–Zn(Cd)–Bi Systems

    Zeitschrift für anorganische und allgemeine Chemie · 2025-05-14

    Tori Cox, Volodymyr Gvozdetskyi, Mark Bertolami, Kaden Osborn, Renhai Wang, Raquel A. Ribeiro, K. M. Ho, Julia V. Zaikina

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  11. Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi2

    Japanese Journal of Applied Physics · 2025-06-01

    Motoharu Imai, M. Arai

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  12. Tellurides as Zintl phases?

    Journal of Physics Condensed Matter · 2025-06-17

    Simon Steinberg

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  13. Doping Induced Magnetic and Electronic Phase Transitions in the Ferrimagnetic Half-Metallic Mn4Al11 Compound

    The Journal of Physical Chemistry C · 2025-08-15

    Sujoy Datta, Prashant Singh

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  14. Chemical Bonding Trends in Y 2 M 3 Si 5 ( M = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad R 2 M 3 X 5 Intermetallic Family

    Inorganic Chemistry · 2025-10-13

    Giorgio Palla, Linda S. Reitz, Riccardo Freccero, Serena DE NEGRI, Richard Dronskowski

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  15. First-principles calculations on the adhesion strength, interfacial bonding and electronic structure of Fe(111)/NiAl(111) interface

    Computational Materials Science · 2025-11-04

    Xiaohui Wang, Zhenbao Liu, Yonghua Duan, Xinquan Zhang, Wen Han, Chen Li, Zhiyong Yang, Jianxiong Liang, Zhengjie Duan, Ancang Yang

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  16. Electronic states of the functional semiconducting silicides Mg 2 Si, BaSi 2 , and β -FeSi 2

    Japanese Journal of Applied Physics · 2025-11-11

    Motoharu Imai

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  17. Ultralow Thermal Conductivity in Layered CuGe 2 Se 3

    Angewandte Chemie · 2025-11-11

    Arnab Dutta, Achintya Lakshan, Simon Steinberg, Igor L. Moudrakovski, Jürgen Nuß, Partha P. Jana

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  18. Ultralow Thermal Conductivity in Layered CuGe 2 Se 3

    Angewandte Chemie International Edition · 2025-11-12

    Arnab Dutta, Achintya Lakshan, Simon Steinberg, Igor L. Moudrakovski, Jürgen Nuß, Partha P. Jana

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  19. Tellurides as Zintl phases—to be or not to be?

    Japanese Journal of Applied Physics · 2025-11-17

    Simon Steinberg

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  20. s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe 2 Thermoelectrics

    Advanced Functional Materials · 2025-12-12

    Binrong Huang, Dasol Kim, Yuan Yu, Jinxuan Zhong, Jianbo Zhu, Yaoling Shen, Yu Ling Guo, Moran Wang, Jiawei Huang, Tu Lyu, Nan Lin, Yongsheng Zhang, Matthias Wuttig, Lipeng Hu

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  21. Mögliche Peierls‐Verzerrung durch die Bildung von Re 2 ‐Dimeren in den LaNiO 2 ‐Typ Nitriden Ln ReN 2 ( Ln = Pr, Nd)

    Angewandte Chemie · 2025-12-31

    Dominik Werhahn, Amalina T. Buda, Simon J. Steinberg, Pascal Manuel, C. Ritter, John Paul Attfield, Simon D. Kloß

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  22. Possible Peierls Distortion Through Re 2 Dimer Formation in the LaNiO 2 ‐Type Nitrides Ln ReN 2 ( Ln = Pr, Nd)

    Angewandte Chemie International Edition · 2025-12-31

    Dominik Werhahn, Amalina T. Buda, Simon J. Steinberg, Pascal Manuel, C. Ritter, John Paul Attfield, Simon D. Kloß

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  23. Enabling knowledge discovery from data

    Elsevier eBooks · 2026-01-01

    Krishna Rajan

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  24. New insights into bonding in phase-change materials from ion-driven synthesis

    Materials Horizons · 2026-01-01

    Zhen Zhang, Xuanguang Zhang, B. Liu, Jian Zhou, Stephen R. Elliott, Zhimei Sun

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  25. Pressure-induced band-gap evolution governed by competing orbital coupling and lattice anharmonicity in Cu/Ag-stuffed zinc-blende X 2 YZ compounds

    Frontiers of Physics · 2026-01-01

    Fang Lyu, Xiaolu Zhu, Fangqi Liu, Tan Peng, Yue Hou, Ling Miao, Wei Cao, Ziyu Wang, Rui Xiong

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  26. First-principles prediction of rare-earth and actinide aluminides with graphenelike aluminum layers at ambient pressure

    Physical review. B./Physical review. B · 2026-02-02

    Xinyi Gu, Shicong Ding, Jian Hao, Jingming Shi, Wenwen Cui, Yinwei Li

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  27. Sm 26.25 Ge 22.75 O 5 : Oxidic Sm 30 Ge 4 O 5 Superclusters Embedded in a Zintl Polyanionic Framework

    Inorganic Chemistry · 2026-04-07

    Joju Sabu Mathew, В.В. Ромака, Ulrich Burkhardt, Thomas Doert, Julia‐Maria Hübner

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  28. Enhancing phase stability, thermodynamic, mechanical, and thermophysical properties of Ni 3 Ti intermetallic alloy through Nb substitution—a first principles study

    Modelling and Simulation in Materials Science and Engineering · 2026-06-22

    Dhvani Patel, Sujoy Krishna Chaudhury, K. Santhy

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  29. Extended Anionic Network in Mixed‐Valent Nitridocobaltates(I/II) Ln Co 2 N 2 ( Ln = La, Pr, Nd)

    Advanced Science · 2026-07-09

    Nina A. M. Prinz, Jonas M. Albrecht, Dominik Werhahn, Simon Steinberg, C. Ritter, Simon D. Kloß

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  30. RE 4 Al 13 Pt 9 —New Representatives in the RE –Al–Pt System with the Ho 4 Ge 9 Ir 13 ‐Type Structure ( RE = Y, La‐Nd, Sm, Gd‐Dy)

    Zeitschrift für anorganische und allgemeine Chemie · 2026-07-09

    Stefan Engel, Lena Ruck, Jasper A. Baldauf, Oliver Janka

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  31. High-Pressure Investigation of the I–N System: Discovery of the Nitric Ozonide [N3]3– (“Ozonitride”) Species and Multicenter Bonding in Iodine Frameworks

    Journal of the American Chemical Society · 2026-07-15

    James E. Spender, Linda Reitz, Umbertoluca Ranieri, Akun Liang, Sarah Bolton, Qian Zhang, Ryan Stewart McWilliams, Bernhard Massani, Stella Chariton, Vitali B. Prakapenka, Eleanor Lawrence Bright, Nico Giordano, Richard Dronskowski, Florian Trybel, Dominique Laniel

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  32. Phase-Pure Synthesis and Thermal Transport Properties of Metallic Telluride Cu5Ge2Te7

    Chemistry of Materials · 2026-07-20

    Arnab Dutta, Jayanta Dutta, Simon Steinberg, D. V. Maheswar Repaka, Pawan Kumar, Debbie Hwee Leng Seng, Kedar Hippalgaonkar, Partha P. Jana

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  33. Linking electronic bonding and short-range order to strength in α-titanium alloys: A first-principles study

    Materials Chemistry and Physics · 2026-08-17

    Md. Faiz Akhtar, Nilesh Prakash Gurao, Somnath Bhowmick

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