Structural and Spectroscopic Studies of NaCuCr2(PO4)3: A Noncentrosymmetric Phosphate Belonging to the α-CrPO4-Type Compounds | Zendy

Khalifa Souiwa | Zendy; Eric Lebraud | Zendy; Marion Gayot | Zendy; François Weill | Zendy; Fabrice Mauvy | Zendy; Maxim Avdeev | Zendy; R. Chtourou | Zendy; Mourad Hidouri | Zendy; Olivier Toulemonde | Zendy

Open Access

Structural and Spectroscopic Studies of NaCuCr₂(PO₄)₃: A Noncentrosymmetric Phosphate Belonging to the α-CrPO₄-Type Compounds

Author(s) -

Khalifa Souiwa,

Eric Lebraud,

Marion Gayot,

François Weill,

Fabrice Mauvy,

Maxim Avdeev,

R. Chtourou,

Mourad Hidouri,

Olivier Toulemonde

Publication year - 2021

Publication title -

inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/acs.inorgchem.1c00296

Subject(s) - chemistry , raman spectroscopy , valence (chemistry) , crystallography , infrared spectroscopy , polaron , neutron diffraction , copper , crystal structure , chromium , spectroscopy , space group , jahn–teller effect , x ray crystallography , inorganic chemistry , diffraction , electron , ion , physics , organic chemistry , quantum mechanics , optics

An electron and joint neutron and X-ray diffraction study of the synthetic copper/chromium phosphate NaCuCr 2 (PO 4 ) 3 (NaCuP) is reported. A noncentrosymmetric Imm 2 space group belonging to the well-known α-CrPO 4 ype is observed contrary to what is reported in NaMCr 2 (PO 4 ) 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 Cu 2+ (3d 9 ) and Cr 2+ (3d 4 ) Jahn-Teller polaron effects as a key factor to the centro Imma o noncentrosymmetric Imm 2 phase change.

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