A new barium vanadium oxide, BaVO2.8, was prepared from BaO and VO2 in an evacuated silica ampule at 1100 °C for 10 h with excess Zr getter. The compound consists of interleaving perovskite layers (two corner-sharing VO6 octahedra) and BaNiO3 type layers (three face-sharing VO6 octahedra) along the c-axis. Curie-Weiss magnetic behavior was observed with μeff = 1.96μB. The structural and magnetic data reveal ordering of VIII and VIV cations at the corner-sharing and face-sharing octahedral holes, respectively. Qualitative molecular orbital analysis indicates M-M bonding in the face sharing [V3O12]12− fragments with net 1/2 bond orders per V-V interaction (dv-v = 2.62 Å). Crystallographic data: hexagonal space group P3̄ml; a = 5.7685(2) Å, c = 11.876(1) Å, V= 342.22(4) Å3, Z = 5, and dcalc = 5.65 g/cm3. The final R factors (Rietveld profile analysis) are R = 9.37% and Rwp = 10.34%.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Inorganic Chemistry