The crystal structure of Na(NH4)Mo3O10·H2O

The crystal structure of Na(NH 4 )Mo 3 O 10 ·H 2 O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å ( Z = 4, space group Pnma ). The structure is composed of molybdate chains running parallel to the b- axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.