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The crystal structure of the spin dimer magnet NaCu 2 VP 2 O 10 was determined using single-crystal X-ray diffraction and electron diffraction. NaCu 2 VP 2 O 10 displayed a non-centrosymmetric orthorhombic C 222 1 structure with a = 6.13860 (10) Å, b = 14.4846 (3) Å and c = 8.2392 (2) Å. The layered structure comprised CuO 4 plaquettes, VO 6 octahedra and PO 4 tetrahedra. A pair of CuO 4 plaquettes formed Cu 2 O 6 structural dimers through edge sharing. The Cu-Cu network formed a distorted puckered-layer structure with pseudo-one-dimensional characteristics. Maximum magnetic susceptibility was observed at ∼60 K and NaCu 2 VP 2 O 10 became non-magnetic upon further cooling. The spin gap between the spin-singlet non-magnetic ground state and triplet excited state was estimated to be 43.4 K. Thus, NaCu 2 VP 2 O 10 was assumed to be an alternating chain system with a singlet ground state of dimer origin. The V 5+ ions in the VO 6 octahedra showed large off-centre displacements along the [110] direction in the primitive perovskite structure, which were attributed to the pseudo-Jahn-Teller distortion of d  0 transition metals.

Crystal structure and magnetism in theS= 1/2 spin dimer compound NaCu2VP2O10

Crystal structure and magnetism in theS= 1/2 spin dimer compound NaCu₂VP₂O₁₀