<i>Ab initio</i> studies on ammonium iodine under high pressure

Ab initio studies on ammonium iodine under high pressure

Lu Mengya¹, Huang Yanping¹, Tian Fubo^{1, †}, Li Da¹, Duan Defang¹, Zhou Qiang¹, Cui Tian^{1, 2, ‡}

Structure of NH₄I with space group P4/nmm (phases III and V) (a), P4¯3m (phase IV) (b), Ibam (c) and Cm (d). Ammonium ions take the tetrahedron shape with N³⁻ ion (blue solid ball) at the center and H⁺ ion (grey solid ball) at the corner. The red solid balls represent iodine ions.