BaV2Mn2O8 crystallizes in the tetragonal I4_1/acd space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O4 tetrahedra, edges with four equivalent V(1)O4 tetrahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-56°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and two equivalent Mn(1) atoms.
BaV2Mn2O8 crystallizes in the tetragonal I4_1/acd space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O4 tetrahedra, edges with four equivalent V(1)O4 tetrahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ba(1)-O(2) bond lengths are 3.04 Å. There are four shorter (2.80 Å) and four longer (3.26 Å) Ba(1)-O(1) bond lengths. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-56°. Both V(1)-O(1) bond lengths are 1.74 Å. Both V(1)-O(2) bond lengths are 1.77 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. Both Mn(1)-O(1) bond lengths are 2.16 Å. There are two shorter (2.16 Å) and two longer (2.27 Å) Mn(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and two equivalent Mn(1) atoms.