A novel lithium copper iron phosphate with idealized formula $Li_5Cu^{2+}_{2}Fe^{3+}(PO_4)_4$: crystal structure and distribution of defects

Upreti, Shailesh; Yakubovich, Olga V.; Chernova, Natasha A.; Whittingham, M. Stanley

doi:10.1107/s1600536811011755

Title: A novel lithium copper iron phosphate with idealized formula $$Li_5Cu^{2+}_{2}Fe^{3+}(PO_4)_4$$: crystal structure and distribution of defects

Journal Article · 07 April 2011 · Acta Crystallographica. Section E

DOI: https://doi.org/10.1107/s1600536811011755 · OSTI ID:1625751

Upreti, Shailesh ^[1]; Yakubovich, Olga V. ^[2]; Chernova, Natasha A. ^[3]; Whittingham, M. Stanley ^[3]

State Univ. of New York (SUNY), Binghamton, NY (United States). Chemistry and Materials; DOE/OSTI
Moscow State Univ., Moscow (Russian Federation). Dept. of Geology
State Univ. of New York (SUNY), Binghamton, NY (United States). Chemistry and Materials

Gray–green single crystals were obtained under high-pressure, high-temperature hydrothermal conditions. A refinement of atom occupancies gave the composition $$Li_{3.68}Cu^{2+}Fe^{3+}(Cu_{0.55-} Li_{0.45})_2Fe^{2+}_{0.15}(PO_4)_4$$. 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 1 symmetry. The positions of additional Li atoms with vacancy defects are in the interstices of the framework.

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Research Organization:: State University of New York (SUNY), Binghamton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI ID:: 1625751

Journal Information:: Acta Crystallographica. Section E, Journal Name: Acta Crystallographica. Section E Journal Issue: 5 Vol. 67; ISSN 1600-5368

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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