LiUNbO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 59-60°. U(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent Nb(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent U(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 1-36°. Nb(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent U(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to two equivalent U(1) and one Nb(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent U(1) and one Nb(1) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Nb(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one U(1) atom. In the fifth O site, O(4) is bonded in a distorted linear geometry to one U(1) and one Nb(1) atom. In the sixth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one U(1) and two equivalent Nb(1) atoms.
LiUNbO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 59-60°. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(1)-O(2) bond length. There is one shorter (2.14 Å) and one longer (2.16 Å) Li(1)-O(3) bond length. U(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent Nb(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent U(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 1-36°. The U(1)-O(3) bond length is 1.88 Å. The U(1)-O(4) bond length is 1.85 Å. The U(1)-O(5) bond length is 2.41 Å. There is one shorter (2.25 Å) and one longer (2.41 Å) U(1)-O(1) bond length. There is one shorter (2.28 Å) and one longer (2.43 Å) U(1)-O(6) bond length. Nb(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent U(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. The Nb(1)-O(1) bond length is 2.01 Å. The Nb(1)-O(2) bond length is 1.81 Å. The Nb(1)-O(4) bond length is 2.44 Å. The Nb(1)-O(6) bond length is 2.00 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Nb(1)-O(5) bond length. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to two equivalent U(1) and one Nb(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent U(1) and one Nb(1) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Nb(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one U(1) atom. In the fifth O site, O(4) is bonded in a distorted linear geometry to one U(1) and one Nb(1) atom. In the sixth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one U(1) and two equivalent Nb(1) atoms.