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YI3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three YI3 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to six equivalent I1- atoms to form edge-sharing YI6 octahedra. All Y–I bond lengths are 3.05 Å. I1- is bonded in an L-shaped geometry to two equivalent Y3+ atoms.
YI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two YI sheets oriented in the (0, 0, 1) direction. Y is bonded in a 3-coordinate geometry to three equivalent I atoms. All Y–I bond lengths are 3.13 Å. I is bonded in a 3-coordinate geometry to three equivalent Y atoms.