SrMnO 3 is a perovskite compound which, unlike most perovskites, can be synthesized in three different but closely related polymorphs. In this paper, the first experimental equation of state of the 6H polymorphs is reported. The experimentally determined bulk modulus of SrMnO 3 increases from 115.6(11) GPa in the 4H polymorph to 143.7(17) GPa in the 6H polymorph, while DFT calculations predict a further increase to 172.5(4) GPa in the 3C polymorph. The first in situ observations of transformations between the three known polymorphs, under high pressure and high temperature conditions are also reported. The results are compared with extensive DFT calculations and literature, and it is demonstrated that the 6H polymorph is the thermodynamically stable phase between 5.9(3) and 18.1(2) GPa at zero kelvin. The effect of possible oxygen sub-stoichiometry is also explored, used DFT. Finally, the findings are combined with the existing knowledge of the phase behavior in this system to outline where further knowledge needs to be collected before a PT phase diagram can be constructed for this system.
I. INTRODUCTIONInorganic compounds with the formula ABX 3 very often crystallize in the well-known perovskite structure, or distorted derivatives thereof. In the ideal cubic structure, the unit cell can be described by an AX 3 cubic close-packed layer, with B ions in the octahedral holes that are surrounded only by X anions. The packing sequence is abc, a being the first hexagonal layer, b the second layer that covers half the holes in a, and c the third placed on top of b to cover the other half. This class of materials covers a wide range of technologically relevant compounds that can display piezoelectric 1 , ferroelectric 2 , (anti)ferromagnetic 3 , catalytic 4 , semiconducting 5 , metallic 6 or insulating 6 behavior. Due to the widespread use of materials with this structure, it is worthwhile trying to gain a deeper insight into the factors governing phase stability in this type of system.