title: A novel lithium copper iron phosphate with idealized formula Li(5)Cu(2)Fe(PO(4))(4): crystal structure and distribution of defects.
abstract: Gray-green single crystals were obtained under high-pressure, high-temperature hydro-thermal 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) tetra-hedra. 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 exhibit [Formula: see text] symmetry. The positions of additional Li atoms with vacancy defects are in the inter-stices of the framework.
authors.forename: Shailesh
authors.initials: S
authors.lastname: Upreti
authors.forename: Olga V
authors.initials: OV
authors.lastname: Yakubovich
authors.forename: Natasha A
authors.initials: NA
authors.lastname: Chernova
authors.forename: M Stanley
authors.initials: MS
authors.lastname: Whittingham