V3Mn2NiO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Mn(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Mn(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Mn(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, edges with two equivalent V(5)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form MnO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form MnO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. Ni(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(4), one V(5), one V(6), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one V(5), one V(6), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one V(2), one V(3), one Mn(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one V(4), one V(6), one Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni trigonal pyramids. In the sixth O site, O(6) is bonded to one V(1), one V(3), one Mn(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni trigonal pyramids. In the seventh O site, O(7) is bonded to one V(4), one V(5), one Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni tetrahedra. In the eighth O site, O(8) is bonded to one V(1), one V(2), one Mn(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni tetrahedra.
V3Mn2NiO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Mn(2)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both V(1)-O(2) bond lengths are 2.12 Å. Both V(1)-O(6) bond lengths are 2.03 Å. Both V(1)-O(8) bond lengths are 2.03 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Mn(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both V(2)-O(2) bond lengths are 2.06 Å. Both V(2)-O(4) bond lengths are 2.11 Å. Both V(2)-O(8) bond lengths are 2.01 Å. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Mn(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both V(3)-O(2) bond lengths are 2.03 Å. Both V(3)-O(4) bond lengths are 1.92 Å. Both V(3)-O(6) bond lengths are 2.01 Å. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, edges with two equivalent V(5)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both V(4)-O(1) bond lengths are 2.12 Å. Both V(4)-O(5) bond lengths are 2.03 Å. Both V(4)-O(7) bond lengths are 2.03 Å. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both V(5)-O(1) bond lengths are 2.06 Å. Both V(5)-O(3) bond lengths are 2.11 Å. Both V(5)-O(7) bond lengths are 2.02 Å. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)O4 tetrahedra, corners with four equivalent Mn(1)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both V(6)-O(1) bond lengths are 2.03 Å. Both V(6)-O(3) bond lengths are 1.92 Å. Both V(6)-O(5) bond lengths are 2.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form MnO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. The Mn(1)-O(2) bond length is 2.06 Å. The Mn(1)-O(3) bond length is 2.09 Å. The Mn(1)-O(5) bond length is 2.06 Å. The Mn(1)-O(7) bond length is 2.05 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form MnO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. The Mn(2)-O(1) bond length is 2.07 Å. The Mn(2)-O(4) bond length is 2.09 Å. The Mn(2)-O(6) bond length is 2.07 Å. The Mn(2)-O(8) bond length is 2.05 Å. Ni(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The Ni(1)-O(3) bond length is 2.14 Å. The Ni(1)-O(4) bond length is 2.14 Å. The Ni(1)-O(5) bond length is 2.11 Å. The Ni(1)-O(6) bond length is 2.11 Å. The Ni(1)-O(7) bond length is 2.08 Å. The Ni(1)-O(8) bond length is 2.08 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(4), one V(5), one V(6), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one V(5), one V(6), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one V(2), one V(3), one Mn(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one V(4), one V(6), one Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni trigonal pyramids. In the sixth O site, O(6) is bonded to one V(1), one V(3), one Mn(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni trigonal pyramids. In the seventh O site, O(7) is bonded to one V(4), one V(5), one Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni tetrahedra. In the eighth O site, O(8) is bonded to one V(1), one V(2), one Mn(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMnV2Ni tetrahedra.