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Gray–green single crystals were obtained under high-pressure, high-temperature hydro­thermal conditions. A refinement of atom occupancies gave the composition Li 3.68 Cu 2+ Fe 3+ (Cu 0.55 Li 0.45 ) 2 Fe 2+0.15 (PO 4 ) 4 . The structure is built from triplets of edge-sharing (Cu,Li)O 5 –FeO 6 –(Cu,Li)O 5  polyhedra, CuO 4  quadrilaterals and PO 4  tetra­hedra. In the (Cu,Li)O 5  polyhedra the Cu and Li positions are statistically occupied in a 0.551 (2):0.449 (2) ratio. Both FeO 6  and CuO 4  polyhedra exhibitsymmetry. The positions of additional Li atoms with vacancy defects are in the inter­stices of the framework.

acta crystallographica. section e

A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects