Crystal Structure of β-La2Mo2O9 from First Principles Calculation

Arrangements of O ions in β-La2Mo2O9 are studied by first principles calculation with two different calculation schemes. All final structure configurations consist of MoO4-tetrahedra, MoO5-hexahedra, LaO8 and LaO7 polyhedra. Molybdenum polyhedra are isolated from each other, lanthanum polyhedra are connected together by sharing O ions. The occupancies of three crystallographic distinct O sites O(1), O(2) and O(3) are 100%, 91.7% and 25%, respectively, consistent with experiments. All configurations are related to each other by one of 12 symmetry operations of P213 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures.