The Nature of Lithium Bonding in C<sub>2</sub>H<sub>2</sub>Li<sub>2</sub>, C<sub>6</sub>Li<sub>6</sub>, and Lithium Halide Dimers Yameng Liu Bin Peng Xiao Wang Yaoming Xie Henry F. Schaefer 10.1021/acs.organomet.9b00683.s002 https://acs.figshare.com/articles/dataset/The_Nature_of_Lithium_Bonding_in_C_sub_2_sub_H_sub_2_sub_Li_sub_2_sub_C_sub_6_sub_Li_sub_6_sub_and_Lithium_Halide_Dimers/11307164 Lithium-containing molecules, such as C<sub>2</sub>H<sub>2</sub>Li<sub>2</sub>, C<sub>6</sub>Li<sub>6</sub>, and several lithium halides, have been studied in the present paper, and the nature of lithium bonds in these structures is investigated. In contrast to the hydrogen bond, which features a typical quasi-linear and dicoordinated (X···H–Y) geometry, the ionic lithium bond prefers nonlinear and multicoodinated geometrical arrangements. On the basis of these observations, we have predicted some novel energetically low-lying C<sub>6</sub>Li<sub>6</sub> structures. With its unusual features, the Li bond theory should be applied rather widely. 2019-12-02 22:29:51 C 2 H 2 Li 2 C 6 Li 6 structures Lithium Halide Dimers Lithium-containing molecules Lithium Bonding lithium bonds lithium halides C 6 Li 6 hydrogen bond Li bond theory lithium bond