CaMn3V4O12 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent V(1)O6 octahedra and faces with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 32-33°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one Mn(3) 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 Mn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one Mn(2) atom.
CaMn3V4O12 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent V(1)O6 octahedra and faces with four equivalent V(2)O6 octahedra. Both Ca(1)-O(2) bond lengths are 2.67 Å. Both Ca(1)-O(3) bond lengths are 2.63 Å. All Ca(1)-O(1) bond lengths are 2.66 Å. All Ca(1)-O(4) bond lengths are 2.67 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 32-33°. Both V(1)-O(1) bond lengths are 2.01 Å. Both V(1)-O(2) bond lengths are 1.98 Å. Both V(1)-O(4) bond lengths are 1.91 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. Both V(2)-O(1) bond lengths are 1.90 Å. Both V(2)-O(3) bond lengths are 1.98 Å. Both V(2)-O(4) bond lengths are 2.01 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Mn(1)-O(2) bond lengths are 2.10 Å. Both Mn(1)-O(3) bond lengths are 2.10 Å. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. All Mn(2)-O(4) bond lengths are 2.11 Å. In the third Mn site, Mn(3) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Mn(3)-O(1) bond lengths are 2.12 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one Mn(3) 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 Mn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one Mn(2) atom.