This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications combining data mining and ab initio methods.

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New crystalline modifications of the technologically important compound CoMoO 4 would be of great importance. Thus, the simple and fast Self-Propagating Room Temperature procedure (SPRT) was used to synthesize crystalline phases of CoMoO 4 at room temperature. X-ray powder diffraction (XRPD) revealed that the synthesized material consists of two phases: CoMoO 4 (I) and CoMoO 4 (II), both with the monoclinic space group C2/m, No.12. This experimental exploration of the phase space of CoMoO 4 was complemented by theoretical efforts. These consisted of a global search for structure candidates in the CoMoO 4 system using fast empirical potentials. Eleven additional structure candidates have been found, several of which might be accessible to synthesis and/or shed light on other cobalt-molybdenum oxides whose structure and composition are under discussion.

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