CaV4Mn2CuO12 crystallizes in the orthorhombic Immm space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(1) atom.
CaV4Mn2CuO12 crystallizes in the orthorhombic Immm space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.59 Å. All Ca(1)-O(2) bond lengths are 2.68 Å. All Ca(1)-O(3) bond lengths are 2.67 Å. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. Both V(1)-O(1) bond lengths are 1.94 Å. Both V(1)-O(2) bond lengths are 1.97 Å. Both V(1)-O(3) bond lengths are 1.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Mn(1)-O(3) bond lengths are 2.03 Å. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Mn(2)-O(1) bond lengths are 2.07 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 2.01 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(1) atom.