Li2NdLa3(SbO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(7) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. In the second Sb site, Sb(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form SbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Nd(1), one La(3), and one Sb(1) atom to form distorted OLiLaNdSb tetrahedra that share corners with two equivalent O(3)LiLa2Sb tetrahedra and corners with two equivalent O(4)LiLaNdSb tetrahedra. In the second O site, O(2) is bonded to one Li(1), one La(1), one La(2), and one Sb(2) atom to form distorted OLiLa2Sb tetrahedra that share corners with two equivalent O(3)LiLa2Sb tetrahedra and corners with two equivalent O(4)LiLaNdSb tetrahedra. In the third O site, O(3) is bonded to one Li(2), one La(1), one La(2), and one Sb(1) atom to form distorted OLiLa2Sb tetrahedra that share corners with two equivalent O(2)LiLa2Sb tetrahedra and corners with two equivalent O(1)LiLaNdSb tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Nd(1), one La(3), and one Sb(2) atom to form distorted OLiLaNdSb tetrahedra that share corners with two equivalent O(2)LiLa2Sb tetrahedra and corners with two equivalent O(1)LiLaNdSb tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(2), one La(3), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Nd(1), one La(2), one La(3), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one La(1), one La(3), and one Sb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(2), one Nd(1), one La(1), one La(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one La(1), one La(2), and one Sb(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Nd(1), one La(1), one La(3), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one La(2), one La(3), and one Sb(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(2), one La(1), one La(2), one La(3), and one Sb(2) atom.
Li2NdLa3(SbO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. The Li(1)-O(11) bond length is 2.20 Å. The Li(1)-O(2) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(7) bond length is 2.17 Å. The Li(1)-O(9) bond length is 2.18 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. The Li(2)-O(1) bond length is 2.17 Å. The Li(2)-O(10) bond length is 2.18 Å. The Li(2)-O(12) bond length is 2.17 Å. The Li(2)-O(3) bond length is 2.21 Å. The Li(2)-O(6) bond length is 2.19 Å. The Li(2)-O(8) bond length is 2.18 Å. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Nd(1)-O(1) bond length is 2.46 Å. The Nd(1)-O(10) bond length is 2.60 Å. The Nd(1)-O(11) bond length is 2.42 Å. The Nd(1)-O(4) bond length is 2.37 Å. The Nd(1)-O(6) bond length is 2.41 Å. The Nd(1)-O(7) bond length is 2.62 Å. The Nd(1)-O(8) bond length is 2.84 Å. The Nd(1)-O(9) bond length is 2.90 Å. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The La(1)-O(10) bond length is 2.95 Å. The La(1)-O(12) bond length is 2.42 Å. The La(1)-O(2) bond length is 2.53 Å. The La(1)-O(3) bond length is 2.40 Å. The La(1)-O(5) bond length is 2.43 Å. The La(1)-O(7) bond length is 2.89 Å. The La(1)-O(8) bond length is 2.68 Å. The La(1)-O(9) bond length is 2.67 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The La(2)-O(11) bond length is 2.91 Å. The La(2)-O(12) bond length is 2.69 Å. The La(2)-O(2) bond length is 2.40 Å. The La(2)-O(3) bond length is 2.53 Å. The La(2)-O(5) bond length is 2.70 Å. The La(2)-O(6) bond length is 2.89 Å. The La(2)-O(8) bond length is 2.44 Å. The La(2)-O(9) bond length is 2.42 Å. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(7) atom. The La(3)-O(1) bond length is 2.40 Å. The La(3)-O(10) bond length is 2.43 Å. The La(3)-O(11) bond length is 2.68 Å. The La(3)-O(12) bond length is 2.90 Å. The La(3)-O(4) bond length is 2.53 Å. The La(3)-O(5) bond length is 2.85 Å. The La(3)-O(6) bond length is 2.67 Å. The La(3)-O(7) bond length is 2.44 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. The Sb(1)-O(1) bond length is 2.01 Å. The Sb(1)-O(11) bond length is 2.02 Å. The Sb(1)-O(3) bond length is 2.02 Å. The Sb(1)-O(5) bond length is 2.01 Å. The Sb(1)-O(7) bond length is 2.01 Å. The Sb(1)-O(9) bond length is 2.02 Å. In the second Sb site, Sb(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form SbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. The Sb(2)-O(10) bond length is 2.02 Å. The Sb(2)-O(12) bond length is 2.02 Å. The Sb(2)-O(2) bond length is 2.01 Å. The Sb(2)-O(4) bond length is 2.01 Å. The Sb(2)-O(6) bond length is 2.01 Å. The Sb(2)-O(8) bond length is 2.00 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Nd(1), one La(3), and one Sb(1) atom to form distorted OLiLaNdSb tetrahedra that share corners with two equivalent O(3)LiLa2Sb tetrahedra and corners with two equivalent O(4)LiLaNdSb tetrahedra. In the second O site, O(2) is bonded to one Li(1), one La(1), one La(2), and one Sb(2) atom to form distorted OLiLa2Sb tetrahedra that share corners with two equivalent O(3)LiLa2Sb tetrahedra and corners with two equivalent O(4)LiLaNdSb tetrahedra. In the third O site, O(3) is bonded to one Li(2), one La(1), one La(2), and one Sb(1) atom to form distorted OLiLa2Sb tetrahedra that share corners with two equivalent O(2)LiLa2Sb tetrahedra and corners with two equivalent O(1)LiLaNdSb tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Nd(1), one La(3), and one Sb(2) atom to form distorted OLiLaNdSb tetrahedra that share corners with two equivalent O(2)LiLa2Sb tetrahedra and corners with two equivalent O(1)LiLaNdSb tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(2), one La(3), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Nd(1), one La(2), one La(3), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one La(1), one La(3), and one Sb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(2), one Nd(1), one La(1), one La(2), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one La(1), one La(2), and one Sb(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Nd(1), one La(1), one La(3), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Nd(1), one La(2), one La(3), and one Sb(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(2), one La(1), one La(2), one La(3), and one Sb(2) atom.