A new structural model for disorder in vaterite from first-principles calculations

Abstract

Both of the previously proposed Pbnm and P6₅22 ordered structures for vaterite are found to be unstable transition states using first-principles methods. Five stable structures are located, the lowest energy one being of P3₂21 symmetry. Since interconversion between these structures requires only thermal energy, this provides an additional source of disorder within the vaterite structure.