Structural and spectroscopic studies of NaCuCr2(PO4)3: a noncentrosymmetric phosphate belonging to the α-CrPO4-type compounds - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2021

Structural and spectroscopic studies of NaCuCr2(PO4)3: a noncentrosymmetric phosphate belonging to the α-CrPO4-type compounds

Résumé

An electron and joint neutron and X-ray diffraction study of the synthetic copper/chromium phosphate NaCuCr2(PO4)3 (NaCuP) is reported. A noncentrosymmetric Imm2 space group belonging to the well-known α-CrPO4 type is observed contrary to what is reported in NaMCr2(PO4)3 (M = Co and Ni) phosphates. The structural model is validated by bond valence sum analysis and charge-distribution (CHARDI) calculations and supported by complementary infrared and Raman spectroscopy investigations. Both Raman spectroscopy and theoretical study by deformation density approach further suggest the presence of Cu2+ (3d9) and Cr2+ (3d4) Jahn–Teller polaron effects as a key factor to the centro Imma to noncentrosymmetric Imm2 phase change.
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Dates et versions

hal-03255646 , version 1 (10-06-2021)

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Khalifa Souiwa, Eric Lebraud, Marion Gayot, François Weill, Fabrice Mauvy, et al.. Structural and spectroscopic studies of NaCuCr2(PO4)3: a noncentrosymmetric phosphate belonging to the α-CrPO4-type compounds. Inorganic Chemistry, 2021, 60 (11), pp.7803-7814. ⟨10.1021/acs.inorgchem.1c00296⟩. ⟨hal-03255646⟩
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