CsLaNb2O7 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted.
CsLaNb2O7 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Cs(1)-O(1) bond lengths are 3.25 Å. La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. All La(1)-O(3) bond lengths are 2.79 Å. All La(1)-O(2) bond lengths are 2.71 Å. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. The Nb(1)-O(1) bond length is 1.81 Å. The Nb(1)-O(3) bond length is 2.28 Å. All Nb(1)-O(2) bond lengths are 2.02 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted.