Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Dürrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf (2015)
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17)
doi: 10.1021/acs.chemmater.5b01706
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
A novel crystalline boron oxynitride (BON) phase has been synthesized under static pressures exceeding 15 GPa and temperatures above 1900 °C, from molar mixtures of B2O3 and h-BN. The structure and composition of the synthesized product were studied using high-resolution transmission electron microscopy, electron diffraction, automated diffraction tomography, energy dispersive X-ray spectroscopy and electron energy-loss spectroscopy (EELS). BON shows a hexagonal cell (R3m, Z = 3) with lattice parameters a = 2.55(5) Å and c = 6.37(13) Å, and a crystal structure closely related to the cubic sphalerite type. The EELS quantification yielded 42 at % B, 35 at % N, and 23 at % O (B:N:O ≈ 6:4:3). Electronic structure calculations in the framework of Density Functional Theory have been performed to assess the stabilities and properties of selected models with the composition B6N4O3. These models contain ordered structural vacancies and are superstructures of the sphalerite structure. The calculated bulk moduli of the structure models with the lowest formation enthalpies are around 300 GPa, higher than for any other known oxynitride.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2015 |
| Autor(en): | Bhat, Shrikant ; Wiehl, Leonore ; Molina-Luna, Leopoldo ; Mugnaioli, Enrico ; Lauterbach, Stefan ; Sicolo, Sabrina ; Kroll, Peter ; Dürrschnabel, Michael ; Nishiyama, Norimasa ; Kolb, Ute ; Albe, Karsten ; Kleebe, Hans-Joachim ; Riedel, Ralf |
| Art des Eintrags: | Bibliographie |
| Titel: | High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure |
| Sprache: | Englisch |
| Publikationsjahr: | 8 September 2015 |
| Verlag: | ACS Publications |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Chemistry of Materials |
| Jahrgang/Volume einer Zeitschrift: | 27 |
| (Heft-)Nummer: | 17 |
| DOI: | 10.1021/acs.chemmater.5b01706 |
| Kurzbeschreibung (Abstract): | A novel crystalline boron oxynitride (BON) phase has been synthesized under static pressures exceeding 15 GPa and temperatures above 1900 °C, from molar mixtures of B2O3 and h-BN. The structure and composition of the synthesized product were studied using high-resolution transmission electron microscopy, electron diffraction, automated diffraction tomography, energy dispersive X-ray spectroscopy and electron energy-loss spectroscopy (EELS). BON shows a hexagonal cell (R3m, Z = 3) with lattice parameters a = 2.55(5) Å and c = 6.37(13) Å, and a crystal structure closely related to the cubic sphalerite type. The EELS quantification yielded 42 at % B, 35 at % N, and 23 at % O (B:N:O ≈ 6:4:3). Electronic structure calculations in the framework of Density Functional Theory have been performed to assess the stabilities and properties of selected models with the composition B6N4O3. These models contain ordered structural vacancies and are superstructures of the sphalerite structure. The calculated bulk moduli of the structure models with the lowest formation enthalpies are around 300 GPa, higher than for any other known oxynitride. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Geowissenschaften > Fachgebiet Geomaterialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
| Hinterlegungsdatum: | 09 Okt 2015 09:11 |
| Letzte Änderung: | 15 Sep 2021 08:09 |
| PPN: | |
| Sponsoren: | The financial support by the German Research Foundation DFG within the priority program SPP1236 and German federal state of Hessen through its excellence program LOEWE “RESPONSE” are gratefully acknowledged., The transmission electron microscopes employed for this work were partially funded by the German Research Foundation (DFG/INST163/2951)., P.K. acknowledges the support by the National Science Foundation (CMMI-1335502)., E.M. acknowledges the Italian project FIR2013., K.A. acknowledges the DFG Project “Polymeric Nitrogen”, 578/3-2. |
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