PbCo2V2O8 crystallizes in the tetragonal I4_1cd space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Co(1), and one Pb(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Co(1), and one Pb(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Co(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Co(1) atoms.
PbCo2V2O8 crystallizes in the tetragonal I4_1cd space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. The V(1)-O(1) bond length is 1.76 Å. The V(1)-O(2) bond length is 1.76 Å. The V(1)-O(3) bond length is 1.77 Å. The V(1)-O(4) bond length is 1.74 Å. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. The Co(1)-O(1) bond length is 2.10 Å. The Co(1)-O(4) bond length is 2.08 Å. There is one shorter (2.12 Å) and one longer (2.16 Å) Co(1)-O(2) bond length. There is one shorter (2.06 Å) and one longer (2.16 Å) Co(1)-O(3) bond length. Pb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Pb(1)-O(1) bond lengths are 2.46 Å. Both Pb(1)-O(4) bond lengths are 2.48 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Co(1), and one Pb(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Co(1), and one Pb(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Co(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Co(1) atoms.