ON CUCRP2S6 - COPPER DISORDER, STACKING DISTORTIONS, AND MAGNETIC-ORDERING

The pseudo-one-particle potential for Cu-I in CuCrP2S6 was calculated from the room temperature (RT) structural model and shown to have a do uble-well shape straddling the center of the CuS6 octahedron. It is ar gued that this finding supports the thermal hopping interpretation of the RT copper disorder in this compound. The RT monoclinic unit cell p arameters were also remeasured and found to be consistent with the pre sence of out-of-plane packing deformations. Last, the antiferromagneti c structure of the Cr-III moments below T-N approximate to 30 K was de termined using neutron powder diffraction. (C) 1995 Academic Press, In c.