Abstract
The structure of NdVO 4 is refined from single-crystal X-ray diffraction data. A discrepancy index of 2.8% and oxygen positional parameters u = 0.1801(6), v = 0.3284(9) are obtained. Theoretical calculations of the positional parameters for a series of vanadates are carried out by minimizing the lattice energy with respect to u and v, and assuming the experimental space group and lattice parameters. The results are in good agreement with a simple model, in which the VO 4 geometry remains unchanged.
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