Carl P. Romao

University of Tübingen

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Markus Ströbele

University of Tübingen

Hans‐Jürgen Meyer

University of Tübingen

Mary Anne White

Dalhousie University

Manuel Löber

Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)

Bojan A. Marinković

Pontifical Catholic University of Rio de Janeiro

David Enseling

FH Münster

Thomas Jüstel

FH Münster

Marcus Scheele

University of Tübingen

Patrick Schmidt

University of Tübingen

Dominik M. Juraschek

Tel Aviv University

Cooperative Institutions

University of Tübingen

Dalhousie University

Pontifical Catholic University of Rio de Janeiro

ETH Zurich

University of Oxford

Institute of Inorganic Chemistry of the Slovak Academy of Sciences

University of California, Berkeley

Oxfam

Lawrence Berkeley National Laboratory

Schott (Germany)

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Formation of a Polar Structure in the Metallic Niobium Sulfide Nb₄S₃

Inorganic Chemistry (2021)

Fabian Grahlow Eric Dorsch Markus Ströbele Carl P. Romao Hans‐Jürgen Meyer

The synthesis of Nb4S3, a previously undiscovered binary sulfide, was achieved using Nb3Br7S as a precursor. Its structure is composed of Nb6S triangular prisms arranged in a polar (Imm2) configuration, with sulfur atoms lying in channels along the a axis. Electrical resistivity measurements and density functional theory calculations were used to determine that Nb4S3 is metallic and therefore a polar metal, with metallic bands occupied by electrons with primarily niobium character. The electrons near the Fermi level are so closely associated with the niobium sublattice that the sulfur atoms have positive Born effective charges, indicating that the electrostatic interactions between sulfur atoms are unscreened. Calculations of the dependence of the electron density on the sulfur atomic positions confirm that the metallic electrons do not screen the dipole-dipole interactions between sulfur atoms, which allows polarity and metallicity to coexist in Nb4S3. These findings suggest that applied electric fields might be able to reverse the polarity of thin films of Nb4S3.

Chemical polarity

Polarity (international relations)

10.1021/acs.inorgchem.1c02263

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Citations (1)

Thermoelastic Properties of Materials with Negative Coefficients of Thermal Expansion

Carl P. Romao

Thermoelastic damping

Negative Thermal Expansion

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Citations (2)

Near-zero thermal expansion and phase transition in In_0.5(ZrMg)_0.75Mo₃O₁₂

Journal of materials research/Pratt's guide to venture capital sources (2016)

Luciana P. Prisco Patricia I. Pontón Waldeci Paraguassu Carl P. Romao Mary Anne White

Zero (linguistics)

10.1557/jmr.2016.329

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Citations (12)

Tricopper Melaminate, a Metal–Organic Framework Containing Dehydrogenated Melamine and Cu–Cu Bonding

Inorganic Chemistry (2021)

Paula Kallenbach Elaheh Bayat Markus Ströbele Carl P. Romao Hans‐Jürgen Meyer

Crystals of Cu3(C3N6H3) are formed by a solid-state reaction of CuCl with melamine to form a layered framework structure with open pores running along the hexagonal axis direction of the P6/mcc structure. The compound contains the hitherto unknown (C3N6H3)3– ion, assigned as melaminate. Bonding interactions within and between Cu–Cu dumbbells, which connect melaminate ions into layers, are analyzed by density functional theory calculations of the electron localization function and directional Young's modulus. Band structure calculations reveal the material to be a semiconductor with a band gap on the order of 2 eV.

10.1021/acs.inorgchem.1c02145

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The Lithium Iodostannate LiSn 3 I 7 : Synthesis, Properties and its Relationship to SnI 2

European Journal of Inorganic Chemistry (2021)

Manuel Löber Markus Ströbele Klaus Eichele Carl P. Romao Hans‐Jürgen Meyer

Abstract The mixed lithium tin iodide LiSn 3 I 7 was prepared by reacting LiI and SnI 2 at 300 °C. Single‐crystal X‐ray diffraction revealed a crystal structure related to that of SnI 2 , with nearly identical coordination environments of tin atoms. The lithium ion in the structure of LiSn 3 I 7 shares one crystallographic position with a tin atom in octahedral voids of (LiSn)Sn 2 I 7 , as confirmed by solid‐state 7 Li, 119 Sn and 127 I MAS NMR spectra. DFT band structure calculations show LiSn 3 I 7 to be a semiconductor with an indirect bandgap on the order of 2 eV.

10.1002/ejic.202100771

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CCDC 1898799: Experimental Crystal Structure Determination

The Cambridge Structural Database (2019)

Manuel Löber Konstantin Dolabdjian Markus Ströbele Carl P. Romao Hans‐Jürgen Meyer

10.5517/ccdc.csd.cc21qvl7

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CSD 2019336: Experimental Crystal Structure Determination

The Cambridge Structural Database (2021)

Patrick Schmidt Philipp Schneiderhan Markus Ströbele Carl P. Romao Hans‐Jürgen Meyer

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.cc25s8w4

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CCDC 1939861: Experimental Crystal Structure Determination

The Cambridge Structural Database (2019)

Manuel Löber Chris Steve Geißenhöner Markus Ströbele Sylvio Indris Carl P. Romao

10.5517/ccdc.csd.cc233l50

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CCDC 2063421: Experimental Crystal Structure Determination

The Cambridge Structural Database (2021)

Paula Kallenbach Elaheh Bayat Markus Ströbele Carl P. Romao Hans‐Jürgen Meyer

10.5517/ccdc.csd.cc2784zn

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Synthesis, Structure, and Electronic Properties of Sn(CN₂) and Sn₄Cl₂(CN₂)₃

Inorganic Chemistry (2019)

Manuel Löber Konstantin Dolabdjian Markus Ströbele Carl P. Romao Hans‐Jürgen Meyer

A solid-state metathesis reaction between equimolar amounts of Li2(CN2) and SnCl2 revealed the formation of two new compounds, Sn4Cl2(CN2)3 and Sn(CN2). Thermal analysis of this reaction indicated that Sn4Cl2(CN2)3 forms exothermically near 200 °C and subsequently transforms into Sn(CN2) at higher temperatures. The crystal structures of both compounds are presented. According to optical measurements and band structure calculations, Sn(CN2) can be considered as a semiconductor with a band gap on the order of 2 eV. The presence of Sn2+ ions in the structure of Sn(CN2) with a toroidally shaped lone pair is indicated by electron localization function calculations. The structure of Sn(CN2) is shown to be related to the structures of FeS2 and CaC2.

Lone pair

Tetragonal crystal system

SN2 reaction

10.1021/acs.inorgchem.9b00527

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Citations (16)