SOUIWA, Khalifa; LEBRAUD, Eric; GAYOT, Marion; WEILL, François; MAUVY, Fabrice; AVDEEV, Maxim; CHTOUROU, Radhouane; HIDOURI, Mourad; TOULEMONDE, Olivier

doi:10.1021/acs.inorgchem.1c00296

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SOUIWA, Khalifa
Laboratoire Physico-Chimie des Matériaux [Monastir]
Centre de Recherches et des Technologies de l’Energie [CRTEn]

LEBRAUD, Eric
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

GAYOT, Marion
Plateforme Aquitaine de Caractérisation des Matériaux [PLACAMAT]

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Inorganic Chemistry. 2021, vol. 60, n° 11, p. 7803-7814

American Chemical Society

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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.< Réduire

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

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