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LiY2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Li–Y bond lengths are 3.17 Å. Y is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Y–Al bond lengths are 3.17 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
Li2YAl crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded in a distorted single-bond geometry to one Y and one Al atom. The Li–Y bond length is 3.34 Å. The Li–Al bond length is 2.63 Å. Y is bonded in a 8-coordinate geometry to two equivalent Li and four equivalent Al atoms. All Y–Al bond lengths are 3.01 Å. Al is bonded to two equivalent Li and four equivalent Y atoms to form a mixture of distorted edge and corner-sharing AlLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.
Li2YAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Al atoms. All Li–Y bond lengths are 2.91 Å. All Li–Al bond lengths are 2.91 Å. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Li atoms.