LiCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Li(1) is bonded to four equivalent Se(1) atoms to form LiSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Se(1) is bonded to one Li(1), one Cu(1), one In(1), and one In(2) atom to form corner-sharing SeLiIn2Cu tetrahedra.
LiCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Li(1) is bonded to four equivalent Se(1) atoms to form LiSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. All Li(1)-Se(1) bond lengths are 2.56 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.45 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. All In(1)-Se(1) bond lengths are 2.65 Å. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. All In(2)-Se(1) bond lengths are 2.64 Å. Se(1) is bonded to one Li(1), one Cu(1), one In(1), and one In(2) atom to form corner-sharing SeLiIn2Cu tetrahedra.