CuPbTe2O7 crystallizes in the orthorhombic Pbcm space group. Cu(1) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form CuO5 square pyramids that share corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. Pb(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with three equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(4) is bonded to one Cu(1), two equivalent Pb(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OCuTePb2 tetrahedra. In the second O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Te(1) and one Te(2) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Te(2) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Cu(1), one Te(1), and one Te(2) atom.
CuPbTe2O7 crystallizes in the orthorhombic Pbcm space group. Cu(1) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form CuO5 square pyramids that share corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. The Cu(1)-O(3) bond length is 2.40 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. Both Cu(1)-O(4) bond lengths are 1.98 Å. Pb(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. There are two shorter (2.60 Å) and two longer (2.66 Å) Pb(1)-O(4) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with three equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 48°. The Te(1)-O(1) bond length is 1.97 Å. The Te(1)-O(3) bond length is 1.93 Å. Both Te(1)-O(4) bond lengths are 1.96 Å. Both Te(1)-O(5) bond lengths are 2.01 Å. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Te(2)-O(1) bond length is 2.10 Å. The Te(2)-O(3) bond length is 2.18 Å. Both Te(2)-O(2) bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded to one Cu(1), two equivalent Pb(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OCuTePb2 tetrahedra. In the second O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Te(1) and one Te(2) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Te(2) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Cu(1), one Te(1), and one Te(2) atom.