Abstract
Low-symmetry structure of lithium imide, space group Ci, is established using the density functional method in the all-electron approach of the LCAO approximation. The obtained unit cell parameters are close to those of the low-temperature phase, space group \(Fd\bar{3}m\); hydrogen atoms are uniformly distributed in the crystal lattice. The band structure and electron density maps are calculated, the nature of chemical bonding is analyzed.
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Kaizer, E.B., Kravchenko, N.G. & Poplavnoi, A.S. FIRST-PRINCIPLE SIMULATION OF LITHIUM IMIDE CRYSTAL STRUCTURE IN THE LOW-TEMPERATURE PHASE. J Struct Chem 61, 1512–1520 (2020). https://doi.org/10.1134/S0022476620100030
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DOI: https://doi.org/10.1134/S0022476620100030