A STRUCTURAL INVESTIGATION OF (ND4+)0.22(ND3)0.34 TIS2022- BY TIME-OF-FLIGHT NEUTRON POWDER DIFFRACTION

The structure of the intercalation complex (ND//4** plus )//0//. //2//2(ND//3)//0//. //3//4TiS//2 **0**. **2**2 ** minus has been determined by Rietveld refinement of time-of-flight neutron powder diffraction data taken at 298 and 12 K. Both ND//4** plus and ND//3 occupy trigonal prismatic interlayer sites, with ND//4** plus exhibiting random spherical disorder and ND//3 adopting a planar geometry. Two of the ND//3 deuterium atoms are hydrogen bonded to host TiS//2 sulfur atoms, whereas the third is found in the interlayer midplane and is not hydrogen bonded. The implications of this structure for the properties of such intercalation compounds is discussed.