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

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

Gray–green single crystals were obtained under high-pressure, high-temperature hydrothermal conditions. A refinement of atom occupancies gave the composition Li3.68Cu2+Fe3+(Cu0.55Li0.45)2Fe2+0.15(PO4)4. The structure is built from triplets of edge-sharing (Cu,Li)O5–FeO6&a...

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Bibliographic Details
Main Authors: Shailesh Upreti, Olga V. Yakubovich, Natasha A. Chernova, M. Stanley Whittingham
Format: Article
Language:English
Published: International Union of Crystallography 2011-05-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536811011755
Description
Summary:Gray–green single crystals were obtained under high-pressure, high-temperature hydrothermal conditions. A refinement of atom occupancies gave the composition Li3.68Cu2+Fe3+(Cu0.55Li0.45)2Fe2+0.15(PO4)4. The structure is built from triplets of edge-sharing (Cu,Li)O5–FeO6–(Cu,Li)O5 polyhedra, CuO4 quadrilaterals and PO4 tetrahedra. In the (Cu,Li)O5 polyhedra the Cu and Li positions are statistically occupied in a 0.551 (2):0.449 (2) ratio. Both FeO6 and CuO4 polyhedra exhibit overline1 symmetry. The positions of additional Li atoms with vacancy defects are in the interstices of the framework.
ISSN:1600-5368

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