NdNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form a mixture of face and corner-sharing NdO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing ONd4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms.
NdNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form a mixture of face and corner-sharing NdO12 cuboctahedra. All Nd(1)-O(3) bond lengths are 2.76 Å. All Nd(1)-O(1) bond lengths are 2.66 Å. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. The Nb(1)-O(2) bond length is 1.81 Å. The Nb(1)-O(3) bond length is 2.27 Å. All Nb(1)-O(1) bond lengths are 2.01 Å. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. Both Cu(1)-O(2) bond lengths are 1.83 Å. All Cu(1)-Cl(1) bond lengths are 2.76 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing ONd4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms.