Acta Crystallographica Section B

Structural Science

Volume 60, Part 6 (December 2004)

Acta Cryst. (2004). B60, 716-724 [doi:10.1107/S0108768104022153]

Structural chemistry of new lithium bis(oxalato)borate solvates

P. Y. Zavalij, S. Yang and M. S. Whittingham

Abstract: Recently lithium bis(oxalato)borate, LiB(C₂O₄)₂, has been proposed as an alternative lithium salt for the electrolyte in rechargeable batteries that do not contain explosive perchlorate, reactive fluoride or toxic arsenic. This lithium salt crystallizes in the form of solvates from such solvents as water, acetonitrile, acetone, dimethoxyethane, 1,3-dioxolane and ethylene carbonate. Their crystal structures were determined in order to explore the crystal chemistry of this lithium salt. It was found that most of the solvents consist of a lithium bis(oxalato)borate dimer in which the ligand acts as both a chelating and a bridging agent. Lithium has octahedral coordination that typically includes one or, less commonly, two solvent molecules. An exception to this rule is the ethylene carbonate solvate where the lithium is tetrahedrally surrounded exclusively by the solvent and bis(oxalato)borate plays the role of counter-ion only. The ethylene carbonate solvates were also studied for LiPF₆ and LiAsF₆ salts and they have similar structures to the bis(oxalato)borate tetrahedral complexes.

Online 11 November 2004


	Structure factor file (CIF format) (72.6 kbytes) Contains datablock I

	Structure factor file (CIF format) (227.0 kbytes) Contains datablock II

	Structure factor file (CIF format) (72.4 kbytes) Contains datablock III

	Structure factor file (CIF format) (175.5 kbytes) Contains datablock IV

	Structure factor file (CIF format) (203.7 kbytes) Contains datablock V

	Structure factor file (CIF format) (44.5 kbytes) Contains datablock VI

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