Crystal structure of CsNbMoO6

Abstract

Single crystals of CsNbMoO₆ were grown from solution in melt, and their crystal structure was solved by X-ray diffraction (R[I > 2σ(I)]₁ = 0.0386). Crystals were cubic, а = 10.41039(8) Å, Z = 8, space group \(F\bar 43m\). The synthesized crystals were shown to exhibit the second harmonic generation effect, which confirmed the absence of an inversion center in the structure. The structure was built of MO₆ (M = Nb, Mo) octahedra, which share all vertices to form a three-dimensional framework where niobium and molybdenum atoms are randomly distributed. Framework interstices accommodate cesium ions. Crystals of CsNbMoO6 can be considered as pseudo-symmetric with respect to space group \(Fd\bar 3m\) due to a small shift of some oxygen atoms relative to the regular system of points in this group.