The double helix represents one of the most fascinating geometric structures in nature. However, in spite of the diversity and significance of the role of double-helix structures in evolution and metabolism, they are very rare in inorganic chemistry. We reported the theoretical prediction of the existence of double-helix structures in the series of LixPx (x = 5-9) clusters and in an infinite LiP chain and compared them with bulk phases of LiP. Our search for the global minimum in the Li7P7 stoichiometry revealed that the double-helix structure is the global minimum. The LiP infinite double-helix chain was found to be stable. The discovered double-helices represent the simplest inorganic species with such outlandish structures.
- Inorganic Double-Helix Structures of Unusually Simple Li-P Species, Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard, Alexander I. Boldyrev Angew. Chem. Int. Ed. 2012, 51, 33, 8330-8333