Abstract

Single crystals of a new mixed-valent iron phosphate Na 1/2Cu 4/3Fe 2(PO 4) 3 have been synthesized by a flux method and structurally characterized from X-ray diffraction data. Crystal data: space group P 1 ¯ ; a = 6.2882 ( 1 ) Å ; b = 8.0459 ( 1 ) Å ; c = 9.3255 ( 1 ) Å ; α = 105.881 ( 1 ) ° ; β = 107.202 ( 1 ) ° ; γ = 101.467 ( 1 ) ° ; Z = 2 ; R 1 = 0.03 ; w R 2 = 0.093 . The three-dimensional structure was found to be closely related to that of the well known Howardevansite structural type. It results from infinite chains of CuO 5 and FeO 6 polyhedra, joined together by (Cu,□)O 6 octahedra and PO 4 tetrahedra by corner-sharing. The large cavities in framework are occupied by Na + ions. The magnetic susceptibility study revealed an antiferromagnetic behavior with Neel temperature of approximately 40 K. The Mössbauer spectroscopy confirmed the presence of iron in both +2 and +3 oxidation states.

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