Li2PrSb2 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one Sb(1), and four equivalent Sb(2) atoms. In the second Li site, Li(2) is bonded to four equivalent Pr(1) and four equivalent Sb(1) atoms to form LiPr4Sb4 tetrahedra that share corners with twelve equivalent Sb(2)Li4Pr4 tetrahedra, edges with two equivalent Sb(2)Li4Pr4 tetrahedra, edges with four equivalent Li(2)Pr4Sb4 tetrahedra, and faces with four equivalent Li(2)Pr4Sb4 tetrahedra. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Li(1), four equivalent Li(2), four equivalent Sb(1), and four equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Li(1), four equivalent Li(2), and four equivalent Pr(1) atoms. In the second Sb site, Sb(2) is bonded to four equivalent Li(1) and four equivalent Pr(1) atoms to form distorted SbLi4Pr4 tetrahedra that share corners with twelve equivalent Li(2)Pr4Sb4 tetrahedra, edges with two equivalent Li(2)Pr4Sb4 tetrahedra, edges with four equivalent Sb(2)Li4Pr4 tetrahedra, and faces with four equivalent Sb(2)Li4Pr4 tetrahedra.
Li2PrSb2 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one Sb(1), and four equivalent Sb(2) atoms. All Li(1)-Pr(1) bond lengths are 3.48 Å. The Li(1)-Sb(1) bond length is 2.56 Å. All Li(1)-Sb(2) bond lengths are 2.68 Å. In the second Li site, Li(2) is bonded to four equivalent Pr(1) and four equivalent Sb(1) atoms to form LiPr4Sb4 tetrahedra that share corners with twelve equivalent Sb(2)Li4Pr4 tetrahedra, edges with two equivalent Sb(2)Li4Pr4 tetrahedra, edges with four equivalent Li(2)Pr4Sb4 tetrahedra, and faces with four equivalent Li(2)Pr4Sb4 tetrahedra. All Li(2)-Pr(1) bond lengths are 3.76 Å. All Li(2)-Sb(1) bond lengths are 2.83 Å. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Li(1), four equivalent Li(2), four equivalent Sb(1), and four equivalent Sb(2) atoms. All Pr(1)-Sb(1) bond lengths are 3.53 Å. All Pr(1)-Sb(2) bond lengths are 3.46 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Li(1), four equivalent Li(2), and four equivalent Pr(1) atoms. In the second Sb site, Sb(2) is bonded to four equivalent Li(1) and four equivalent Pr(1) atoms to form distorted SbLi4Pr4 tetrahedra that share corners with twelve equivalent Li(2)Pr4Sb4 tetrahedra, edges with two equivalent Li(2)Pr4Sb4 tetrahedra, edges with four equivalent Sb(2)Li4Pr4 tetrahedra, and faces with four equivalent Sb(2)Li4Pr4 tetrahedra.