A Novel High‐Pressure Tin Oxynitride Sn2N2O

• Published in: Chemistry : a European journal 2020-02, Vol.26 (10), p.2187-2194
• Main Authors: Bhat, Shrikant, Wiehl, Leonore, Haseen, Shariq, Kroll, Peter, Glazyrin, Konstantin, Gollé‐Leidreiter, Philipp, Kolb, Ute, Farla, Robert, Tseng, Jo‐Chi, Ionescu, Emanuel, Katsura, Tomoo, Riedel, Ralf
• Format: Article
• Language: English
• Subjects: Bulk modulus; Chemistry; Coordination; Crystal structure; Crystals; density functional calculations; Diamond anvil cells; Electron diffraction; Enthalpy; Germanium; high-pressure synthesis; Silicon oxynitride; synchrotron radiation; Tin; tin oxynitride; X-ray diffraction
• ISSN: 0947-6539; 1521-3765
• DOI: 10.1002/chem.201904529

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 °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 Bo=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. Tin hits six: High‐pressure synthesis of the first tin oxynitride Sn2N2O (SNO) is reported. All “Sn” atoms are in six‐fold coordination, showing a Rh2S3‐type crystal structure with space group Pbcn. The results were also confirmed by DFT calculations (see figure).