Received 30 August 2011
Structure refinement of high-resolution X-ray powder diffraction data of the title compound gave the composition Li1.865CoP2O7, which is also verified by the ICP measurement. Two Co sites exist in the structure: one is a CoO5 square pyramid and the other is a CoO6 octahedron. They share edges and are further interconnected through P2O7 groups, forming a three-dimensional framework, which exhibits different kinds of intersecting tunnels containing Li cations and could be of great interest in Li ion battery chemistry. The structure also exhibits cation disorder with 13.5% Co residing at the lithium (Li1) site. Co seems to have an average oxidation state of 2.135, as obtained from the strutural stochiometry that closely supports the magnetic susceptibility findings.
For related structures, see: Adam et al. (2008); Nishimura et al. (2010); Zhou et al. (2011). For related materials with Na+ and K+ cations, see: Erragh et al. (1991); Sanz et al. (1999); Beaury et al. (2004); Gopalakrishna et al. (2005); Bih et al. (2006); Guesmi et al. (2007). For related structural frameworks, see: Beaury et al. (2004); Fagginani & Calvo (1976); Sandström et al. (2003); Etheredge & Hwu (1995); El Maadi et al. (1995); Huang & Hwa (1998); Sanz et al. (1999); Erragh et al. (1998). Pseudovoigt profile coefficients as parameterized in Thompson et al. (1987) and Finger et al. (1994).
Data collection: Advance Photon Source Argonne National Laboratory; cell refinement: GSAS (Larson & Von Dreele, 2000); data reduction: Powder4 (Dragoe, 2001); program(s) used to solve structure: GSAS; program(s) used to refine structure: GSAS; molecular graphics: CrystalMaker (Palmer, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BR2175 ).
Use of the Advanced Photon Source at the Argonne National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The research at Binghamton was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the US Department of Energy under Contract No. DE-AC02-05CH11231, under the Batteries for Advanced Transportation Technologies (BATT) Program subcontract # 6807148.
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