Syntheses,Structures, and Theoretical Studies of New Mercury Iodobismuthates: (Et4N)4(Bi4Hg2I20) and (nBu4N)2(Bi2HgI10) |
| |
| Authors: | Mao‐Wen Yuan Long‐Hua Li Ling Chen Prof. Dr. |
| |
| Affiliation: | 1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fuzhou, Fujian, 350002, P. R. China;2. Graduate School, Chinese Academy of Sciences, Beijing, 100039, P. R. China |
| |
| Abstract: | The first two mercury iodobismuthates, (Et4N)4(Bi4Hg2I20) ( 1 ) and (nBu4N)2(Bi2HgI10) ( 2 ) have been synthesized by the reactions of binary BiI3 and HgI2 in a mixed solution of ethanol/acetone with the existence of different ammonia cations. The novel hexanuclear (Bi4Hg2I20)4– anion in 1 can be viewed as a dimer of the trinuclear (Bi2HgI10)2– anion in 2 . The DFT calculations reveal that the band gaps of both compounds are determined only by the anionic moieties and therefore are similar, which agrees with the experimental measurements. |
| |
| Keywords: | Mercury Iodobismuthate Band gaps Density functional calculations |
|
|
