Tl1−xNaxNb2PO8 and Related Compounds, Isostructural with Ca0.5+xCs2Nb6P3O24

Dopant substitution and oxygen migration in the complex perovskite oxide Ba3CaNb2O9: A computational study

“…Comparing 48 Ca-O distances for octahedra in various inorganic structures [30,31] we calculate an average distance of 2.3970.12 Å , which indicates that the CaO 6 octahedra are rather large and relatively incompressible. Indeed, in the structurally similar compound, Sr 3 CaRu 2 O 9 , even though the two crystallographically distinct Ca are under compression, the bond lengths are almost identical, 2.23170.012 and 2.21570.007 [31].…”