Crystal structure of CsNbMoO6

Abstract

Single crystals of CsNbMoO 6 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 F43m. 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 MO 6 (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 CsNbMoO 6 can be considered as pseudo-symmetric with respect to space group Fd3m due to a small shift of some oxygen atoms relative to the regular system of points in this group.

Nonlinear Optical Properties of Mixed Oxide Crystals CsNbMoO6 and CsTaMoO6: A Periodic CPHF/KS Study

“…The crystals CsNbMoO 6 and CsTaMoO 6 were synthesized by methods described in ref . The structure of the synthesized crystals was investigated by the X-ray diffraction method.…”

“…This work is focused on defect pyrochlores based on mixed oxides of Cs 2 O, MoO 3 , Ta 2 O 5 , and Nb 2 O 5 . These compounds were synthesized earlier and were shown to possess NLO activity for some compositions and crystalline modifications . This class of materials allows for a wide variation in the composition of the crystals, which makes the synthesis and optimization of NLO properties labor intensive.…”

Solid Solutions Rb0.95NbxMo2–xO6.475–0.5x (x = 1.31–1.625) with Orthorhombic β-Pyrochlore Structure: Thermal Behavior and Electronic Structure of β-Pyrochlores Compounds Based on [Nb(Ta)/Mo] Octahedral Framework

“…The synthesis and crystal growth conditions of the CsNbMoO 6 and CsTaMoO 6 are detailed as described in our previous works. , …”

“…The synthesis and crystal growth conditions of the CsNbMoO 6 and CsTaMoO 6 are detailed as described in our previous works. 19,20 SEM and EDXMA Studies. The micrographs of the Rb 0.95 Nb 1.375 Mo 0.625 O 5.79 single crystals were obtained by scanning electron microscopy (SEM) on a JSM-IT300LV (JEOL) instrument with the electron probe diameter of about 5 nm and probe current below 0.5 nA (operating voltage = 20 kV).…”

“…Previously, we prepared single crystals of the β-pyrochlore CsNbMoO 6 and CsTaMoO 6 compounds and defined the crystal structure (cubic system, space group F4̅3m ). , Weak distortion of the [(Nb/Ta)/MoO 6 ] octahedra causes reducing symmetry from space group Fd3̅m of the idealized β-pyrochlore structure to noncentrosymmetric space group F4̅3m , which leads to nonlinear optical activity (the second harmonic generation) at room temperature. In this work, we continue studying the β-pyrochlore compounds based on the [Nb­(Ta)/MoO 6 ] octahedral framework.…”