Theoretical and experimental investigations into novel oxynitride discovery in the GaN-TiO2 system at high pressure

Alwin James, M. Mahdi Davari Esfahani, William R. Woerner, Alexandra Sinclair, Lars Ehm, Artem R. Oganov, John B. Parise

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


We employed ab initio evolutionary algorithm USPEX to speed up the discovery of a novel oxynitride in the binary system of GaN-TiO2 using high-pressure synthesis. A 1:2 mixture of GaN and nanocrystalline TiO2 (anatase) was reacted under 1 GPa of pressure and at 1200 C in a piston cylinder apparatus to produce a mixture of TiO2 (rutile) and an unknown phase. From the initial analysis of high resolution neutron and X-ray diffraction data, it is isomorphic with monoclinic V2 GaO5 with a unit cell composition of Ga10 Ti8 O28 N2 with the following parameters: monoclinic, space group C2/m, a = 17.823(1) Å, b = 2.9970(1) Å, c = 9.4205(5) Å, β = 98.446(3); Volume = 497.74(3) Å3. Further, a joint rietveld refinement revealed two distinct regimes—A Ti-rich block and a Ga-rich block. The Ti-rich block consists of four edge-shared octahedra and contains a site which is about 60% occupied by N; this site is bonded to four Ti. The remainder of the block consists of edge linked Ti-octahedral chains linked to the TiN/TiO fragments at octahedral corners partially occupied by nitrogen. The Ga-block contains two symmetry independent octahedral sites, occupied mostly by Ga, and a pure Ga-centered tetrahedral site bonded mostly to oxygen.

Original languageEnglish
Article number15
Issue number2
Publication statusPublished - Feb 2018


  • Crystal structure prediction
  • High pressure
  • Oxynitrides
  • Water splitting


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