Reexamination of protonic locations in hydrogen molybdenum bronze, HxMoO3

We reexamined the protonic locations in the phase of hydrogen molybdenum br onze (H0.26MoO3) with the lowest hydrogen content by lineshape analysis usi ng a computer simulation, in which we dealt with systems containing more th an three protons. NMR spectra were simulated for various models with a vari ety of protonic arrangements and linear combinations of the models were tes ted for whether they could reproduce observed spectra, Spectra for the six- proton cluster models, which were suggested for H0.33MoO3 by Adams et al, ( Acta Crystallogr. Sect, B 49, 958 (1993)), were also simulated. Then, it wa s suggested that 3- to 5-proton clusters existed in the bronze. (C) 1998 Ac ademic Press.