V. Maisonneuve et al., ON CUCRP2S6 - COPPER DISORDER, STACKING DISTORTIONS, AND MAGNETIC-ORDERING, Journal of solid state chemistry, 116(1), 1995, pp. 208-210
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.