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ZrCl2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ZrCl2 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent Cl1- atoms to form distorted edge-sharing ZrCl6 pentagonal pyramids. All Zr–Cl bond lengths are 2.62 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.
ZrCl2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing ZrCl5 square pyramids. There are a spread of Zr–Cl bond distances ranging from 2.53–2.90 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.