Theoretical and Experimental Study of Structural Phases in CoMoO4†

Abstract 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.