Second-order Jahn—Teller effect in CdPS3 and ZnPS3 demonstrated by a non-harmonic behaviour of Cd2+ and Zn2+ d10 ions
1994; Elsevier BV; Volume: 215; Issue: 1-2 Linguagem: Inglês
10.1016/0925-8388(94)90819-2
ISSN1873-4669
AutoresFlorent Boucher, M. Evain, R. Brec,
Tópico(s)Solid-state spectroscopy and crystallography
ResumoThe X-ray single-crystal structures of two MPS3 compounds (M Cd and Zn) are revisited. A model with a non-harmonic development of the temperature factor is used to understand the origin of the large atomic displacement parameters of the Cd2+ and Zn2+ d10 ions. With the introduction of fourth-order tensors, the existence of a static, resolved disorder is clearly demonstrated for Cd2+ in CdPS3. A similar disorder, although not resolved, is also observed for Zn2+ in ZnPS3. It is shown that the distortion of the (MS6) octahedra may be attributed to a second-order Jahn—Teller effect.
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