Local Structures of Si₂(O,N)₇ Ditetrahedra in J-Phase

Abstract:

Oxygen/nitrogen (O/N) configuration in RE-J-phase, RE4Si2O7N2 (RE = rare earth element), was simulated by the Monte Carlo method applied to O/N distribution models. Proportion of local structures of Si2(O,N)7 ditetrahedra and Si(O,N)4 tetrahedra in the J-phase was quantitatively assessed. For the Lu-J-phase model with the bridging site between two Si atoms being occupied by nitrogen atom, the Si2(O,N)7 ditetrahedra composed of O3≡Si–N–Si≡O2N (> 40 %), O3≡Si–N–Si≡O3 (c.a. 30 %), and O2N≡Si–N–Si≡O2N(c.a. 15 %). Tetrahedra of SiO3N and SiO2N2 were dominant and small amount of SiON3 tetrahedra coexisted. For La-J-phase model with the O/N occupancy of 0.1/0.9 at the bridging site, configurations of O3≡Si–O–Si≡O2N (c.a. 5%), O3≡Si–O–Si≡O3 (c.a. 3%), and O2N≡Si–O–Si≡O2N (c.a. 2%) were demonstrated in addition to the three configurations of ditretrahedra recognized in the Lu-J-phase. In La-J-phase coexistence of SiO4 tetrahedra was presented.

• Periodical: Materials Science Forum (Volume 554)
• Pages: 43-49
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.554.43
• Online since: August 2007
• Authors: Junichi Takahashi, M. Shimada, H. Yamane
• Keywords: J-Phase, Local Structure, Rare-Earth Silicon Oxynitrides, Simulation

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