LiLa2MoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Mo(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent La(1), and one Mo(1) atom to form distorted corner-sharing OLiLa2Mo tetrahedra.
LiLa2MoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Li(1)-O(1) bond lengths are 2.25 Å. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.15 Å. La(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There is one shorter (2.38 Å) and one longer (2.45 Å) La(1)-O(3) bond length. There are a spread of La(1)-O(1) bond distances ranging from 2.48-2.88 Å. There are a spread of La(1)-O(2) bond distances ranging from 2.40-2.74 Å. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Mo(1)-O(1) bond lengths are 1.96 Å. Both Mo(1)-O(2) bond lengths are 2.03 Å. Both Mo(1)-O(3) bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Mo(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent La(1), and one Mo(1) atom to form distorted corner-sharing OLiLa2Mo tetrahedra.