V3CuO8 crystallizes in the cubic P2_13 space group. V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra and edges with four equivalent V(1)O6 octahedra. Cu(1) is bonded to one O(4) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent V(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent V(1) and one Cu(1) atom.
V3CuO8 crystallizes in the cubic P2_13 space group. V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with three equivalent Cu(1)O4 tetrahedra and edges with four equivalent V(1)O6 octahedra. The V(1)-O(2) bond length is 2.00 Å. The V(1)-O(4) bond length is 2.09 Å. There is one shorter (1.76 Å) and one longer (1.94 Å) V(1)-O(1) bond length. There is one shorter (1.84 Å) and one longer (1.95 Å) V(1)-O(3) bond length. Cu(1) is bonded to one O(4) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Cu(1)-O(4) bond length is 1.96 Å. All Cu(1)-O(3) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent V(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent V(1) and one Cu(1) atom.