Comparative Study of the Compressibility of M3V2O8 (M = Cd, Zn, Mg, Ni) Orthovanadates

We report herein a theoretical study of the high-pressure compressibility Cd3V2O8, Zn3V2O8, Mg3V2O8, and Ni3V2O8. For we also present its structural stability. Computer simulations were performed by means first-principles methods using CRYSTAL program. In found previously unreported polymorph which is thermodynamically more stable than already known polymorph. determined all compounds evaluated different contributions polyhedral units to compressibility. that studied vanadates have an anisotropic response compression change in volume basically divalent-cation coordination polyhedra. A systematic discussion bulk modulus M3V2O8 orthovanadates will be included.