LiYbNbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Yb(1) and four equivalent O(1) atoms. Yb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form distorted YbLi2O4 octahedra that share corners with six equivalent Yb(1)Li2O4 octahedra, corners with eight equivalent Nb(1)O6 octahedra, and edges with four equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with eight equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Yb(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OYb4Nb2 octahedra. The corner-sharing octahedra are not tilted.
LiYbNbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Yb(1) and four equivalent O(1) atoms. Both Li(1)-Yb(1) bond lengths are 2.32 Å. All Li(1)-O(1) bond lengths are 1.99 Å. Yb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form distorted YbLi2O4 octahedra that share corners with six equivalent Yb(1)Li2O4 octahedra, corners with eight equivalent Nb(1)O6 octahedra, and edges with four equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Yb(1)-O(2) bond lengths are 2.82 Å. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with eight equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Both Nb(1)-O(2) bond lengths are 2.32 Å. All Nb(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Yb(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OYb4Nb2 octahedra. The corner-sharing octahedra are not tilted.