Li2BiO3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with two equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra, and edges with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°.
Li2BiO3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There is one shorter (2.10 Å) and one longer (2.34 Å) Li(1)-O(1) bond length. There is one shorter (2.44 Å) and one longer (2.63 Å) Li(1)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.33 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with two equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Li(2)-O(1) bond lengths are 2.29 Å. Both Li(2)-O(2) bond lengths are 2.14 Å. Both Li(2)-O(3) bond lengths are 2.49 Å. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra, and edges with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Li(3)-O(1) bond lengths are 2.31 Å. Both Li(3)-O(2) bond lengths are 2.37 Å. Both Li(3)-O(3) bond lengths are 2.24 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Bi(1)-O(1) bond lengths are 2.16 Å. Both Bi(1)-O(2) bond lengths are 2.16 Å. Both Bi(1)-O(3) bond lengths are 2.16 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Bi(2)-O(1) bond lengths are 2.40 Å. Both Bi(2)-O(2) bond lengths are 2.39 Å. Both Bi(2)-O(3) bond lengths are 2.37 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°.