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High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure

Bhat, Shrikant and Wiehl, Leonore and Molina-Luna, Leopoldo and Mugnaioli, Enrico and Lauterbach, Stefan and Sicolo, Sabrina and Kroll, Peter and Duerrschnabel, Michael and Nishiyama, Norimasa and Kolb, Ute and Albe, Karsten and Kleebe, Hans-Joachim and Riedel, Ralf (2015):
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
In: Chemistry of Materials, ACS Publications, pp. 5907-5914, 27, (17), ISSN 0897-4756, [Online-Edition: http://dx.doi.org/10.1021/acs.chemmater.5b01706],
[Article]

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.

Item Type: Article
Erschienen: 2015
Creators: Bhat, Shrikant and Wiehl, Leonore and Molina-Luna, Leopoldo and Mugnaioli, Enrico and Lauterbach, Stefan and Sicolo, Sabrina and Kroll, Peter and Duerrschnabel, Michael and Nishiyama, Norimasa and Kolb, Ute and Albe, Karsten and Kleebe, Hans-Joachim and Riedel, Ralf
Title: High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure
Language: English
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.

Journal or Publication Title: Chemistry of Materials
Volume: 27
Number: 17
Publisher: ACS Publications
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Earth Science
11 Department of Materials and Earth Sciences > Earth Science > Geo-Material-Science
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 09 Oct 2015 09:11
Official URL: http://dx.doi.org/10.1021/acs.chemmater.5b01706
Identification Number: doi:10.1021/acs.chemmater.5b01706
Funders: 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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