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Li2MgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2MgZn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Mg and one Zn atom. The Li–Mg bond length is 3.03 Å. The Li–Zn bond length is 2.77 Å. Mg is bonded in a linear geometry to two equivalent Li atoms. Zn is bonded in a linear geometry to two equivalent Li atoms.
Li2MgZn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Zn atoms to form distorted edge-sharing LiLi4Zn4 tetrahedra. All Li–Li bond lengths are 2.84 Å. All Li–Zn bond lengths are 2.84 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Mg bond lengths are 2.84 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms. All Mg–Zn bond lengths are 2.84 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.