Abstract
The crystal structure and electronic state of CaV2O5have been explored through X-ray four-circle diffraction, magnetization, and ESR measurements. The crystal at 297K is orthorhombic with space groupPmmnand the lattice constants area= 11.351 (2) Å,b= 3.604 (1) Å,c= 4.893 (1) Å, andZ= 2. Full-matrix least-squares refinement gives the final values ofR= 0.044 andRw= 0.034 for 880 independent reflections withRint= 0.041. The structure is described in terms of VO5pyramids which are joined by sharing edges and corners to form characteristic V zigzag chains along theb-axis. Along thea-axis, the zigzag chains are linked by sharing corners, leading to a quasi-two-dimensional layer. This compound has a spin-singlet ground state with a gap of 660K andg= 1.96.
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