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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.

SUBMITTER: Upreti S

PROVIDER: S-EPMC3089199 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

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A novel lithium copper iron phosphate with idealized formula Li(5)Cu(2)Fe(PO(4))(4): crystal structure and distribution of defects.

Upreti Shailesh S Yakubovich Olga V OV Chernova Natasha A NA Whittingham M Stanley MS

Acta crystallographica. Section E, Structure reports online 20110407 Pt 5

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) ...[more]

PMID: 21754255

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