Theoretical and Experimental Study of Structural Phases in CoMoO4

New crystalline modifications of the technologically important compound CoMoO4 would be of great importance. Thus, the simple and fast Self-Propagating Room Temperature procedure (SPRT) was used to synthesize crystalline phases of CoMoO4 at room temperature. X-ray powder diffraction (XRPD) revealed that the synthesized material consists of two phases: CoMoO4(I) and CoMoO4(II), both with the monoclinic space group C2/m, No.12. This experimental exploration of the phase space of CoMoO4 was complemented by theoretical efforts. These consisted of a global search for structure candidates in the CoMoO4 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.