Raman Mode Shift Temperatures of Bi ₂₆ Mo ₁₀ O ₆₉ Compound and DFT Calculation

ABSTRACT The Bi 26 Mo 10 O 69 compound in the monoclinic phase, sp. gr. P 2/ c has been synthesized by the solid‐phase reaction. The vibrational modes have been determined using Raman spectroscopy and the density functional theory numerical simulation. The modes involved in the ionic conductivity have been identified. A displacement‐type structural phase transition without changing the space group has been established, and its temperature range has been determined.