Richard Dronskowski

RWTH Aachen University

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Volker L. Deringer

University of Oxford

Ralf P. Stoffel

RWTH Aachen University

Ulli Englert

RWTH Aachen University

Janine George

Federal Institute For Materials Research and Testing

Andrei L. Tchougréeff

Frumkin Institute of Physical Chemistry and Electrochemistry

Alex J. Corkett

RWTH Aachen University

Boniface P. T. Fokwa

University of California, Riverside

Adam Slabon

University of Wuppertal

Andreas Houben

RWTH Aachen University

Martin Lerch

Technische Universität Berlin

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RWTH Aachen University

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Centre National de la Recherche Scientifique

Forschungszentrum Jülich

Max Planck Society

FH Aachen

Chinese Academy of Sciences

University of Münster

Jülich Aachen Research Alliance

Ludwig-Maximilians-Universität München

Max Planck Institute for Solid State Research

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V₁₆N_1.5: Metastable or Missing in the Binary Phase Diagram?

Zeitschrift für anorganische und allgemeine Chemie (2015)

Marc Widenmeyer C. Wessel Richard Dronskowski Rainer Niewa

Abstract The stability of V 16 N 1.5 was investigated by experiments and density functional calculations. Three synthetic approaches besides the classical reaction of vanadium with flowing ammonia were evaluated: (i) The ammonolysis of β‐V 2 H, (ii) the reaction of vanadium and δ‐VN at elevated temperatures in sealed ampoules, and (iii) the thermal decomposition of δ‐VN in dynamic vacuum at high temperatures. However, none of them was suitable to provide single phase V 16 N 1.5 yet. The results achieved by experiments and by simulations both indicate an absence of significant homogeneity range for V 16 N 1.5 . The high‐temperature experiments suggest a strongly enhanced thermal stability for V 16 N 1.5 than reported in literature, suggesting V 16 N 1.5 to represent a thermodynamically stable compound rather than being metastable. Temperature dependent powder X‐ray diffraction proves stability of V 16 N 1.5 up to 700 °C. During a thermal analysis experiment in argon V 16 N 1.5 was still observed after 24 h at 1300 °C. Consequently, first‐principle calculations of the thermodynamic properties of V 16 N 1.5 revealed an endothermal decomposition to V and β‐V 2 N.

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Atmospheric temperature range

10.1002/zaac.201500620

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Citations (3)

Verfeinerung der Kristallstrukturen von Ta₅As₄und monoklinem Nb_4.7Te₄

Zeitschrift für Kristallographie (1992)

Richard Dronskowski Arndt Simon Peer Plambeck-Fischer

The crystal structure of Ta5As4 has been refined on the basis of single crystal data. Ta5As4 is isotypic with Ti5Te4, space group I4/m – C4h5 (No. 87). The lattice constants are a = 979.75(4) pm and c = 342.96(4) pm.

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10.1524/zkri.1992.198.1-2.101

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Citations (7)

CSD 2306778: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Sophia Kurig Fabian Ketter Anne Frommelius B. Viliam Hakala Jan van Leusen

An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.25505/fiz.icsd.cc2hfd6k

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Citations (0)

Computational Chemistry of Solid State Materials

Richard Dronskowski

Solid-state chemistry

10.1002/9783527612277

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Citations (244)

Computational Design and Theoretical Properties of WC₃N₆, an H-Free Melaminate and Potential Multifunctional Material

Journal of the American Chemical Society (2023)

Da Chen Yixu Wang Richard Dronskowski

By means of first-principles theory, existence, synthetic conditions, and structural as well as physicochemical properties have been predicted for the first hydrogen-free melaminate salt of the composition WC3N6. We find at least two energetically favorable polymorphs adopting space groups P1 and P3, both of which are layer-like porous materials. In addition to sizable Madelung fields stabilizing saltlike WC3N6, the complex C3N66– anions are connected via perfectly optimized W–N bonds, forming WN5 in the P1 and WN6 coordination polyhedra in the P3 polymorphs. The band gaps of the P1 and P3 phases are HSE-predicted as 2.25 and 1.21 eV, respectively, significantly smaller than those of g-C3N4 and WO3. Moreover, both phases have suitable band-edge potentials that may provide sufficient driving force for photocatalytic water splitting; at least for the P1 phase, there is also a reasonable chance for reduced electron–hole recombination. In addition, the polymorphs's large optical absorption coefficients should greatly enhance the photocatalytic performance. WC3N6 defines a new class of compounds and has unique structural characteristics, mirrored from its electrical and optical properties, and it should provide another chemical path for preparing efficient photocatalysts and optoelectronic devices.

Polyhedron

Electronic band

10.1021/jacs.3c00631

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Crystal Structure Refinement of Lead Cyanamide and the Stiffness of the Cyanamide Anion

Zeitschrift für anorganische und allgemeine Chemie (2000)

Xiaohui Liu Eric A. Decker D. Schmitz Richard Dronskowski

The crystal structure of lead cyanamide, PbNCN, has been refined on the basis of a single crystal grown from solution. PbNCN crystallizes in space group Pnma (Z = 4) with a = 555.66(4) pm, b = 386.77(2) pm, and c = 1173.50(8) pm. The cyanamide anion exhibits C–N bond lengths of 116 pm and 130 pm, and the N–C–N angle is 176°. Quantum-chemical DFT calculations indicate that the cyanamide unit is comparatively easy to distort. Kristallstrukturverfeinerung von Bleicyanamid und zur "Starrheit"︁ des Cyanamid-Anions Die Kristallstruktur von Bleicyanamid, PbNCN, wurde anhand eines aus Lösung gezüchteten Einkristalles verfeinert. PbNCN kristallisiert in der Raumgruppe Pnma (Z = 4) mit a = 555.66(4) pm, b = 386.77(2) pm und c = 1173.50(8) pm. Das Cyanamid-Anion weist C–N-Bindungslängen von 116 pm und 130 pm auf, und der N–C–N-Winkel beträgt 176°. Quantenchemische DFT-Rechnungen zeigen, dass die Cyanamid-Einheit relativ leicht zu verzerren ist.

Cyanamide

10.1002/(sici)1521-3749(200001)626:1<103::aid-zaac103>3.0.co;2-7

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Citations (65)

High pressure high-temperature behavior and magnetic properties of Fe₄N: experiment and theory

High Pressure Research (2013)

Kai Guo Dieter Rau Jörg von Appen Yurii Prots Walter Schnelle

Under high pressure high-temperature conditions, namely 8.5(8) GPa and 1373(150) K, γ′-Fe4N (Pm3¯m) is transformed into ϵ-type Fe3N0.75. At ambient temperature, the onset of the transition is observed above 17 GPa by in situ X-ray diffraction data. The nitrogen content of Fe3N0.77(4) deduced on the basis of the observed lattice parameters is in excellent agreement with the result from chemical analysis (Fe3N0.760(6)O0.018(2)). The thermochemical properties of the product combined with calculations of the formation enthalpy indicate that, at ambient pressure conditions, ϵ-Fe3N0.75 transforms back into N around 525 K. Magnetization data of ϵ-Fe3N0.75 show that the bulk sample is a soft ferromagnetic material. Ab initio methods yield a magnetization of 6.2 μB for both ϵ-Fe3N0.75 and the daltonide ϵ-Fe3N but the local moments differ.

Ambient pressure

Lattice constant

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10.1080/08957959.2013.809715

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Citations (28)

A first-principles study on chromium sesquioxide, Cr2O3

Journal of Solid State Chemistry (2012)

C. Wessel Richard Dronskowski

Sesquioxide

10.1016/j.jssc.2012.12.019

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Citations (16)

CCDC 2176140: Experimental Crystal Structure Determination

The Cambridge Structural Database (2022)

Sebastian Benz Da Chen Andreas Möller M. Hofmann David Schnieders

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc2c1g2z

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Citations (0)

Magnetic and electronic structure of TlCo2S2

Journal of Solid State Chemistry (2004)

Sabina Ronneteg Marck‐Willem Lumey Richard Dronskowski U. Gelius R. Berger

Magnetic structure

10.1016/j.jssc.2004.04.057

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Citations (14)