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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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
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spelling doaj-7b56770c9137404fa954390f3050c2a22020-11-25T00:12:32ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-05-01675i29i2910.1107/S1600536811011755A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defectsShailesh UpretiOlga V. YakubovichNatasha A. ChernovaM. Stanley WhittinghamGray–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.http://scripts.iucr.org/cgi-bin/paper?S1600536811011755
collection DOAJ
language English
format Article
sources DOAJ
author Shailesh Upreti
Olga V. Yakubovich
Natasha A. Chernova
M. Stanley Whittingham
spellingShingle Shailesh Upreti
Olga V. Yakubovich
Natasha A. Chernova
M. Stanley Whittingham
A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects
Acta Crystallographica Section E
author_facet Shailesh Upreti
Olga V. Yakubovich
Natasha A. Chernova
M. Stanley Whittingham
author_sort Shailesh Upreti
title A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects
title_short A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects
title_full A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects
title_fullStr A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects
title_full_unstemmed A novel lithium copper iron phosphate with idealized formula Li5Cu22+Fe3+(PO4)4: crystal structure and distribution of defects
title_sort novel lithium copper iron phosphate with idealized formula li5cu22+fe3+(po4)4: crystal structure and distribution of defects
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2011-05-01
description 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.
url http://scripts.iucr.org/cgi-bin/paper?S1600536811011755
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