Zeitschrift für anorganische und allgemeine Chemie最新文献_第2页

Structure prediction and mechanical properties of tantalum carbide (TaC) on ab initio level 碳化钽（TaC）的结构预测和力学性能的原初水平

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-23 DOI: 10.1002/zaac.202400088

Dejan Zagorac, Jelena Zagorac, Tamara Škundrić, Milan Pejić, Dušica Jovanović, J. Christian Schön

{"title":"Structure prediction and mechanical properties of tantalum carbide (TaC) on ab initio level","authors":"Dejan Zagorac, Jelena Zagorac, Tamara Škundrić, Milan Pejić, Dušica Jovanović, J. Christian Schön","doi":"10.1002/zaac.202400088","DOIUrl":"https://doi.org/10.1002/zaac.202400088","url":null,"abstract":"Tantalum carbide (TaC) is an extremely hard, brittle, refractory ceramic material with excellent physical properties, which makes it a desirable material in e.g. aerospace industries. In order to explore the range of feasible modifications of TaC, we have executed a crystal structure prediction study of the TaC chemical system using a multi‐methodological approach, via enthalpy landscape explorations of pristine TaC at different pressures, supplemented by data mining searches in the ICSD database. Local structure relaxations have been accomplished by using Density Functional Theory (DFT). The global minimum is found to correspond to the equilibrium rock salt (NaCl) type modification. Additionally, eight new phases of tantalum carbide are predicted to be feasible: the WC‐type, the NiAs‐type, the 5‐5‐type, the ZnS‐type, the Ring_TaC‐type, the CsCl‐type, the Ortho_TaC‐type, and the Tetra_TaC‐type. Furthermore, the elastic and mechanical properties of the predicted TaC modifications were explored on the DFT level of computation. The promising values of some of the mechanical properties of the proposed tantalum carbide modifications suggest that various scientific, industrial and technological applications of TaC should be possible.","PeriodicalId":23934,"journal":{"name":"Zeitschrift für anorganische und allgemeine Chemie","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142190634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Facile mechanochemical synthesis of compositionally complex spinel‐type oxides, (Co, Fe, Mn)3O4, (Co, Fe, Mn, Ni)3O4, (Co, Cr, Fe, Mn, Ni)3O4 成分复杂的尖晶石型氧化物 (Co、Fe、Mn)3O4、(Co、Fe、Mn、Ni)3O4、(Co、Cr、Fe、Mn、Ni)3O4 的简便机械化学合成方法

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-22 DOI: 10.1002/zaac.202400134

Dharma Teja Teppala, Jan Bernauer, Esteve Drouillard, Yaswanth Kumar Geddam, Guoxing Chen, Marc Widenmeyer, Maximilian Trapp, Hans-Joachim Kleebe, Ravi Kumar, Sanjay Mathur, Emanuel Ionescu

{"title":"Facile mechanochemical synthesis of compositionally complex spinel‐type oxides, (Co, Fe, Mn)3O4, (Co, Fe, Mn, Ni)3O4, (Co, Cr, Fe, Mn, Ni)3O4","authors":"Dharma Teja Teppala, Jan Bernauer, Esteve Drouillard, Yaswanth Kumar Geddam, Guoxing Chen, Marc Widenmeyer, Maximilian Trapp, Hans-Joachim Kleebe, Ravi Kumar, Sanjay Mathur, Emanuel Ionescu","doi":"10.1002/zaac.202400134","DOIUrl":"https://doi.org/10.1002/zaac.202400134","url":null,"abstract":"In the current work, a simple mechanochemical route has been employed to preparatively access three spinel‐type compositionally complex ceramics, i.e., (Co, Fe, Mn)3O4, (Co, Fe, Mn, Ni)3O4, and (Co, Cr, Fe, Mn, Ni)3O4. Hydrated nitrate salts of the respective transition metal elements were mechanically ground with ammonium hydrogen carbonate. The resulting paste‐like mixture of metal hydroxides, oxyhydroxides, and carbonates was rinsed with water to remove the byproduct (NH4NO3) and converted into the respective single‐phase spinel‐type oxides via calcination. In situ X‐ray diffraction (XRD) revealed the formation of the spinel‐type structure (Fdm) already at temperatures as low as 150 °C. Typically, the calcination of the precursors at temperatures beyond 500 °C led to the formation of well‐crystallized, single‐phase spinel‐type oxides with nearly equimolar composition and highly homogeneous distribution of the transition metals within the structure. The mechanochemical synthesis route in the present study is considered to be an easy, straightforward, and scalable access to compositionally complex oxides.","PeriodicalId":23934,"journal":{"name":"Zeitschrift für anorganische und allgemeine Chemie","volume":"74 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142190640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Coordination Networks from [Te4]2+ Clusters and Polynitriles 来自 [Te4]2+ 簇和多腈的配位网络

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-21 DOI: 10.1002/zaac.202400112

Johannes Beck, Thomas Bredow, Jörg Daniels, Marcus Zink, Doris Ernsthäuser, Dominik Thönnes

{"title":"Coordination Networks from [Te4]2+ Clusters and Polynitriles","authors":"Johannes Beck, Thomas Bredow, Jörg Daniels, Marcus Zink, Doris Ernsthäuser, Dominik Thönnes","doi":"10.1002/zaac.202400112","DOIUrl":"https://doi.org/10.1002/zaac.202400112","url":null,"abstract":"The reactions of a series of organic polynitriles with [Te4][AsF6]2 in liquid SO2 solution lead either to reduction of [Te4]2+ to elemental tellurium or to the formation of coordination polymers. With 1,3‐dicyanobenzene (1,3‐DCB), 1,4‐dicyanobenzene (1,4‐DCB), 1,2,4,5‐tetracyanobenzene (TCB), tetracyanoethylene (TCNE) and tetracyanochinodimethane (TCNQ) the coordination complexes [Te4][AsF6]2 · 2(1,3‐DCB), [Te4][AsF6]2 · 3(1,4‐DCB) · 2SO2, [Te4][AsF6]2 · TCB, [Te4][AsF6]2 · TCNE and [Te4][AsF6]2 · TCNQ · 8SO2 were isolated and characterized by crystal structure analyses and vibrational Raman spectroscopy. The nitriles are coordinated to the square‐planar clusters forming 1D chains, 2D arrangements and 3D networks. Tetrakis(dicyanomethylene)‐cyclobutendiide [C4(C{CN}2)4]2‒ is oxidized by [Te4]2+ to the neutral cyanocarbon C4(C{CN}2)4 structurally representing a 4[radialene]. The ionization potentials and electron affinities of the cyanamide anion, cyanogen, 1,2‐DCB, 1,3‐DCB, 1,4‐DCB, TCB, C4(C{CN}2)4, TCNE and TCNQ and those polynitriles, which cause reduction of [Te4]2+, were calculated at coupled‐cluster level of theory in order to examine possible reasons for the stability of the coordination polymers based on electronic properties of the nitriles.","PeriodicalId":23934,"journal":{"name":"Zeitschrift für anorganische und allgemeine Chemie","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142190641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural Study on Alkali‐Carboxylate Functionalized Late‐Transition Metal Bis(dithiocarbamate) Complexes 碱羧酸官能化晚期过渡金属双（二硫代氨基甲酸酯）配合物的结构研究

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-09 DOI: 10.1002/zaac.202400064

Phil Liebing, Vreni Behling, Juliane Witzorke

{"title":"Structural Study on Alkali‐Carboxylate Functionalized Late‐Transition Metal Bis(dithiocarbamate) Complexes","authors":"Phil Liebing, Vreni Behling, Juliane Witzorke","doi":"10.1002/zaac.202400064","DOIUrl":"https://doi.org/10.1002/zaac.202400064","url":null,"abstract":"Lithium, sodium, and potassium derivatives of amino‐acid derived bis(dithiocarbamate) complexes of bivalent nickel, palladium, platinum, and copper are readily available by treatment of the carboxylic‐acid functionalized complexes with the respective alkali metal hydroxide. Representative derivatives of the types A4[M(L1)2], A2[M(HL1)2], A[M(HL1)(H2L1)] (N‐dithioato‐iminodiacetate, L1), and A2[M(L2,3)2] (N‐dithioato‐l‐prolinate, L2, and ‐N‐benzylglycinate, L3; A = Li, Na, K; M = Ni, Pd, Pt, Cu) were isolated and characterized by spectroscopic and thermal methods. Six entries were accessible to single‐crystal X‐ray structure determination, revealing the presence of different coordination‐polymeric structures and hydrogen‐bonded assemblies comprising solvent‐separated cations in the solid state. While the transition metal always retains its all‐sulfur coordination with defined geometry, the alkali metals are structurally more flexible. The latter are usually coordinated by carboxylate and water, but additional interactions with sulfur donors are also relevant in some cases.","PeriodicalId":23934,"journal":{"name":"Zeitschrift für anorganische und allgemeine Chemie","volume":"40 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, Crystal Structure, and Optical Properties of a New Quaternary Tin Polychalcogenide K2BaSnSe5 新型四价锡多粲化物 K2BaSnSe5 的合成、晶体结构和光学特性

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-08 DOI: 10.1002/zaac.202400050

Jinlong shi, mengran sun, Chunxiao Li, Jiyong Yao

引用次数: 0

Aliovalent doping of niobium and tantalum pentoxide as potential alternative support material for fuel cell catalysts 以五氧化二铌和五氧化二钽的异价掺杂作为燃料电池催化剂的潜在替代支撑材料

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-08 DOI: 10.1002/zaac.202400121

Klaus Stöwe, Andreas Giehr

引用次数: 0

A Unique Synthetic Route toward a 1,2‐Dihydrodigermene via Formal α‐Elimination of Bromo and Silyl Groups from a Bromo(phenylsilyl)germane 通过溴（苯基硅基）锗中溴基和硅基的正式 α-升华获得 1,2-二氢二锗烯的独特合成路线

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-08 DOI: 10.1002/zaac.202400131

Daichi Uchida, Mariko Yukimoto, N. Tokitoh, Hiroko Yamada, Y. Mizuhata

引用次数: 0

Front Cover: 15/2024) 封面：15/2024)

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-05 DOI: 10.1002/zaac.202471501

引用次数: 0

Functionalization of Si‐ and Al‐based materials with phosphorus dendrimers and their properties 磷树枝状聚合物对硅基和铝基材料的功能化及其特性

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-01 DOI: 10.1002/zaac.202400118

Anne-Marie Caminade

引用次数: 0

A structural, spectroscopic and DFT theoretical comparison of the cis and trans isomers of a cyclohexasilane 环己硅烷顺式和反式异构体的结构、光谱和 DFT 理论比较

Zeitschrift für anorganische und allgemeine Chemie Pub Date : 2024-08-01 DOI: 10.1002/zaac.202400093

Ernesto Ballestero-Martínez, Gerardo Antonio Rodríguez Díaz, Roberto Andrés González León, Terrance J. Hadlington, Jürgen H. Antony, Cristopher Camacho

引用次数: 0