LaNbTiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(2), one Ti(1), and one Nb(1) atom.
LaNbTiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both La(1)-O(1) bond lengths are 2.45 Å. Both La(1)-O(2) bond lengths are 2.76 Å. Both La(1)-O(3) bond lengths are 2.63 Å. Both La(1)-O(5) bond lengths are 2.46 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both La(2)-O(1) bond lengths are 2.76 Å. Both La(2)-O(2) bond lengths are 2.45 Å. Both La(2)-O(4) bond lengths are 2.65 Å. Both La(2)-O(6) bond lengths are 2.43 Å. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra. The Ti(1)-O(1) bond length is 2.04 Å. The Ti(1)-O(2) bond length is 2.01 Å. The Ti(1)-O(3) bond length is 1.98 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(5) bond length is 1.89 Å. The Ti(1)-O(6) bond length is 2.05 Å. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 2.06 Å. The Nb(1)-O(3) bond length is 1.98 Å. The Nb(1)-O(4) bond length is 1.99 Å. The Nb(1)-O(5) bond length is 2.10 Å. The Nb(1)-O(6) bond length is 1.94 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(2), one Ti(1), and one Nb(1) atom.