Due to its unusual and beautiful structure, the double helix has always attracted people's attention. However, helical inorganic species are rare and typically involve complex molecular formulas. In this work the existence of inorganic double-helix structures at the atomic level is theoretically predicted. An unbiased quantum-chemical search for the global minimum structures of LixPx (x = 5�9) species was performed. We found that for the Li7P7 � Li9P9 stoichiometries the global minimum structure has a peculiar double-helix form containing two strands, one composed of lithium cations and one composed of phosphorus anions, which run in opposite directions to each other and are therefore anti-parallel. From solid-state calculations the LiP infinite double-helix chain was also found to be stable. The discovered double helices for Li7P7 � Li9P9 are the simplest systems with the outlandish structures.

Simplest inorganic double-helix structures

245th National Meeting (2013)

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