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A Novel High-Pressure Tin Oxynitride Sn2N2O

Bhat, Shrikant and Wiehl, Leonore and Haseen, Shariq and Kroll, Peter and Glazyrin, Konstantin and Golle-Leidreiter, Philipp and Kolb, Ute and Farla, Robert and Tseng, Jo-Chi and Ionescu, Emanuel and Katsura, Tomoo and Riedel, Ralf (2020):
A Novel High-Pressure Tin Oxynitride Sn2N2O.
In: Chemistry-a European Journal, (10), 26. Wiley-VCH, pp. 2187-2194, ISSN 0947-6539, e-ISSN 1521-3765,
DOI: 10.1002/chem.201904529,
[Online-Edition: https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201904...],
[Article]

Abstract

We report the first oxynitride of tin, Sn2N2O (SNO), exhibiting a Rh2S3-type crystal structure with space group Pbcn. All Sn atoms are in six-fold coordination, in contrast to Si in silicon oxynitride (Si2N2O) and Ge in the isostructural germanium oxynitride (Ge2N2O), which appear in four-fold coordination. SNO was synthesized at 20 GPa and 1200-1500 degrees C in a large volume press. The recovered samples were characterized by synchrotron powder X-ray diffraction and single-crystal electron diffraction in the TEM using the automated diffraction tomography (ADT) technique. The isothermal bulk modulus was determined as B-o=193(5) GPa by using in-situ synchrotron X-ray diffraction in a diamond anvil cell. The structure model is supported by DFT calculations. The enthalpy of formation, the bulk modulus, and the band structure have been calculated.

Item Type: Article
Erschienen: 2020
Creators: Bhat, Shrikant and Wiehl, Leonore and Haseen, Shariq and Kroll, Peter and Glazyrin, Konstantin and Golle-Leidreiter, Philipp and Kolb, Ute and Farla, Robert and Tseng, Jo-Chi and Ionescu, Emanuel and Katsura, Tomoo and Riedel, Ralf
Title: A Novel High-Pressure Tin Oxynitride Sn2N2O
Language: English
Abstract:

We report the first oxynitride of tin, Sn2N2O (SNO), exhibiting a Rh2S3-type crystal structure with space group Pbcn. All Sn atoms are in six-fold coordination, in contrast to Si in silicon oxynitride (Si2N2O) and Ge in the isostructural germanium oxynitride (Ge2N2O), which appear in four-fold coordination. SNO was synthesized at 20 GPa and 1200-1500 degrees C in a large volume press. The recovered samples were characterized by synchrotron powder X-ray diffraction and single-crystal electron diffraction in the TEM using the automated diffraction tomography (ADT) technique. The isothermal bulk modulus was determined as B-o=193(5) GPa by using in-situ synchrotron X-ray diffraction in a diamond anvil cell. The structure model is supported by DFT calculations. The enthalpy of formation, the bulk modulus, and the band structure have been calculated.

Journal or Publication Title: Chemistry-a European Journal
Number: 10
Publisher: Wiley-VCH
Uncontrolled Keywords: density functional calculations; electron diffraction; high-pressure synthesis; synchrotron radiation; tin oxynitride ELECTRON-DIFFRACTION TOMOGRAPHY; INITIO MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURE; X-RAY; SILICON OXYNITRIDE; PHASE-TRANSITIONS; PREDICTION; OXIDE; SNO2; NITRIDE
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
Date Deposited: 05 Mar 2020 06:52
DOI: 10.1002/chem.201904529
Official URL: https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201904...
Projects: Federal Ministry of Education & Research (BMBF), Grant Numbers: 05K16WC2, 05K13WC2, National Science Foundation (NSF), Grant Numbers: OISE-1743701, CMMI 1634448
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