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

作者：Upreti Shailesh; Yakubovich Olga V; Chernova Natasha A; Whittingham M Stanley^*

来源：Acta Crystallographica Section E-Structure Reports Online, 2011, 67: I29-U98.

DOI：10.1107/S1600536811011755

Gray-green single crystals were obtained under high-pressure, high-temperature hydrothermal conditions. A refinement of atom occupancies gave the composition Li3.68Cu2+Fe3+(Cu-0.55-Li-0.45)(2)Fe-0.15(2+)(PO4)(4). The structure is built from triplets of edge-sharing (Cu,Li)O-5-FeO6-(Cu,Li)O-5 polyhedra, CuO4 quadrilaterals and PO4 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 FeO6 and CuO4 polyhedra exhibit (1) over bar symmetry. The positions of additional Li atoms with vacancy defects are in the interstices of the framework.

• 出版日期2011-5