(CuCl)LaNb2O7 crystallizes in the orthorhombic Pbam space group. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(5) and two equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(4) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form distorted OLa4Nb2 trigonal pyramids that share corners with four equivalent O(1)La2Nb2 tetrahedra, corners with four equivalent O(4)La4Nb2 trigonal pyramids, edges with four equivalent O(4)La4Nb2 trigonal pyramids, and faces with two equivalent O(1)La2Nb2 tetrahedra. In the second O site, O(5) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(1) is bonded to two equivalent La(1) and two equivalent Nb(1) atoms to form distorted OLa2Nb2 tetrahedra that share corners with four equivalent O(4)La4Nb2 trigonal pyramids,  an edgeedge with one O(1)La2Nb2 tetrahedra, and faces with two equivalent O(4)La4Nb2 trigonal pyramids. In the fourth O site, O(2) is bonded in a linear geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms.
(CuCl)LaNb2O7 crystallizes in the orthorhombic Pbam space group. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. Both La(1)-O(1) bond lengths are 2.61 Å. Both La(1)-O(2) bond lengths are 2.87 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) La(1)-O(3) bond lengths. There are two shorter (2.45 Å) and two longer (3.15 Å) La(1)-O(4) bond lengths. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. The Nb(1)-O(1) bond length is 2.07 Å. The Nb(1)-O(2) bond length is 1.99 Å. The Nb(1)-O(4) bond length is 2.29 Å. The Nb(1)-O(5) bond length is 1.81 Å. Both Nb(1)-O(3) bond lengths are 2.03 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(5) and two equivalent Cl(1) atoms. Both Cu(1)-O(5) bond lengths are 1.87 Å. Both Cu(1)-Cl(1) bond lengths are 2.38 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form distorted OLa4Nb2 trigonal pyramids that share corners with four equivalent O(1)La2Nb2 tetrahedra, corners with four equivalent O(4)La4Nb2 trigonal pyramids, edges with four equivalent O(4)La4Nb2 trigonal pyramids, and faces with two equivalent O(1)La2Nb2 tetrahedra. In the second O site, O(5) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(1) is bonded to two equivalent La(1) and two equivalent Nb(1) atoms to form distorted OLa2Nb2 tetrahedra that share corners with four equivalent O(4)La4Nb2 trigonal pyramids,  an edgeedge with one O(1)La2Nb2 tetrahedra, and faces with two equivalent O(4)La4Nb2 trigonal pyramids. In the fourth O site, O(2) is bonded in a linear geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms.