MgV12(BO5)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a distorted trigonal planar geometry to one O(12) and two equivalent O(1) atoms. There are twelve inequivalent V sites. In the first V site, V(1) is bonded to one O(20), one O(9), two equivalent O(16), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the second V site, V(2) is bonded to one O(10), one O(19), two equivalent O(15), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. In the third V site, V(3) is bonded to one O(11), one O(18), two equivalent O(14), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the fourth V site, V(4) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the fifth V site, V(5) is bonded to one O(10), one O(9), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the sixth V site, V(6) is bonded in a 3-coordinate geometry to one O(11) and two equivalent O(2) atoms. In the seventh V site, V(7) is bonded to one O(13), one O(3), two equivalent O(17), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the eighth V site, V(8) is bonded to one O(14), one O(4), two equivalent O(10), and two equivalent O(18) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-61°. In the ninth V site, V(9) is bonded to one O(1), one O(15), two equivalent O(11), and two equivalent O(19) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 15-55°. In the tenth V site, V(10) is bonded to one O(16), one O(2), two equivalent O(12), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the eleventh V site, V(11) is bonded to one O(5), one O(6), two equivalent O(19), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the twelfth V site, V(12) is bonded to one O(7), one O(8), two equivalent O(17), and two equivalent O(18) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(15), one O(3), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(16), one O(4), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one V(9), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one V(10), two equivalent V(6), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one V(7), two equivalent V(5), and one B(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(8), two equivalent V(5), and one B(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one V(11), two equivalent V(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(11), two equivalent V(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one V(12), two equivalent V(3), and one B(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one V(12), two equivalent V(4), and one B(4) atom. In the ninth O site, O(9) is bonded to one V(1), one V(5), and two equivalent V(7) atoms to form OV4 tetrahedra that share  a cornercorner with one O(20)V5 square pyramid, corners with two equivalent O(17)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra, corners with two equivalent O(9)V4 tetrahedra, and  an edgeedge with one O(17)V5 square pyramid. In the tenth O site, O(10) is bonded to one V(2), one V(5), and two equivalent V(8) atoms to form OV4 tetrahedra that share  a cornercorner with one O(19)V5 square pyramid, corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(10)V4 tetrahedra, and  an edgeedge with one O(18)V5 square pyramid. In the eleventh O site, O(11) is bonded to one V(3), one V(6), and two equivalent V(9) atoms to form OV4 tetrahedra that share  a cornercorner with one O(18)V5 square pyramid, corners with two equivalent O(19)V5 square pyramids, corners with two equivalent O(11)V4 tetrahedra, and  an edgeedge with one O(19)V5 square pyramid. In the twelfth O site, O(12) is bonded to one Mg(1), one V(4), and two equivalent V(10) atoms to form distorted OMgV3 tetrahedra that share  a cornercorner with one O(17)V5 square pyramid, corners with two equivalent O(20)V5 square pyramids, corners with two equivalent O(12)MgV3 tetrahedra, and  an edgeedge with one O(20)V5 square pyramid. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one V(7), two equivalent V(4), and one B(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one V(8), two equivalent V(3), and one B(2) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one V(9), two equivalent V(2), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one V(10), two equivalent V(1), and one B(4) atom. In the seventeenth O site, O(17) is bonded to one V(4), two equivalent V(12), and two equivalent V(7) atoms to form OV5 square pyramids that share corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(12)MgV3 tetrahedra, corners with two equivalent O(9)V4 tetrahedra,  an edgeedge with one O(18)V5 square pyramid, edges with two equivalent O(17)V5 square pyramids, and  an edgeedge with one O(9)V4 tetrahedra. In the eighteenth O site, O(18) is bonded to one V(3), two equivalent V(12), and two equivalent V(8) atoms to form OV5 square pyramids that share corners with two equivalent O(17)V5 square pyramids,  a cornercorner with one O(11)V4 tetrahedra, corners with two equivalent O(10)V4 tetrahedra,  an edgeedge with one O(17)V5 square pyramid, edges with two equivalent O(18)V5 square pyramids, and  an edgeedge with one O(10)V4 tetrahedra. In the nineteenth O site, O(19) is bonded to one V(2), two equivalent V(11), and two equivalent V(9) atoms to form OV5 square pyramids that share corners with two equivalent O(20)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra, corners with two equivalent O(11)V4 tetrahedra,  an edgeedge with one O(20)V5 square pyramid, edges with two equivalent O(19)V5 square pyramids, and  an edgeedge with one O(11)V4 tetrahedra. In the twentieth O site, O(20) is bonded to one V(1), two equivalent V(10), and two equivalent V(11) atoms to form OV5 square pyramids that share corners with two equivalent O(19)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(12)MgV3 tetrahedra,  an edgeedge with one O(19)V5 square pyramid, edges with two equivalent O(20)V5 square pyramids, and  an edgeedge with one O(12)MgV3 tetrahedra.
MgV12(BO5)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a distorted trigonal planar geometry to one O(12) and two equivalent O(1) atoms. The Mg(1)-O(12) bond length is 1.90 Å. Both Mg(1)-O(1) bond lengths are 1.97 Å. There are twelve inequivalent V sites. In the first V site, V(1) is bonded to one O(20), one O(9), two equivalent O(16), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. The V(1)-O(20) bond length is 2.17 Å. The V(1)-O(9) bond length is 2.11 Å. Both V(1)-O(16) bond lengths are 2.22 Å. Both V(1)-O(5) bond lengths are 2.19 Å. In the second V site, V(2) is bonded to one O(10), one O(19), two equivalent O(15), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. The V(2)-O(10) bond length is 2.11 Å. The V(2)-O(19) bond length is 2.18 Å. Both V(2)-O(15) bond lengths are 2.23 Å. Both V(2)-O(6) bond lengths are 2.20 Å. In the third V site, V(3) is bonded to one O(11), one O(18), two equivalent O(14), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. The V(3)-O(11) bond length is 2.13 Å. The V(3)-O(18) bond length is 2.10 Å. Both V(3)-O(14) bond lengths are 2.33 Å. Both V(3)-O(7) bond lengths are 2.16 Å. In the fourth V site, V(4) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. The V(4)-O(12) bond length is 2.14 Å. The V(4)-O(17) bond length is 2.11 Å. Both V(4)-O(13) bond lengths are 2.34 Å. Both V(4)-O(8) bond lengths are 2.16 Å. In the fifth V site, V(5) is bonded to one O(10), one O(9), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The V(5)-O(10) bond length is 2.11 Å. The V(5)-O(9) bond length is 2.11 Å. Both V(5)-O(3) bond lengths are 2.23 Å. Both V(5)-O(4) bond lengths are 2.23 Å. In the sixth V site, V(6) is bonded in a 3-coordinate geometry to one O(11) and two equivalent O(2) atoms. The V(6)-O(11) bond length is 1.90 Å. Both V(6)-O(2) bond lengths are 2.08 Å. In the seventh V site, V(7) is bonded to one O(13), one O(3), two equivalent O(17), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 18-61°. The V(7)-O(13) bond length is 2.23 Å. The V(7)-O(3) bond length is 2.17 Å. Both V(7)-O(17) bond lengths are 2.16 Å. Both V(7)-O(9) bond lengths are 2.04 Å. In the eighth V site, V(8) is bonded to one O(14), one O(4), two equivalent O(10), and two equivalent O(18) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-61°. The V(8)-O(14) bond length is 2.22 Å. The V(8)-O(4) bond length is 2.18 Å. Both V(8)-O(10) bond lengths are 2.04 Å. Both V(8)-O(18) bond lengths are 2.16 Å. In the ninth V site, V(9) is bonded to one O(1), one O(15), two equivalent O(11), and two equivalent O(19) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 15-55°. The V(9)-O(1) bond length is 2.35 Å. The V(9)-O(15) bond length is 2.22 Å. Both V(9)-O(11) bond lengths are 2.07 Å. Both V(9)-O(19) bond lengths are 2.15 Å. In the tenth V site, V(10) is bonded to one O(16), one O(2), two equivalent O(12), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. The V(10)-O(16) bond length is 2.21 Å. The V(10)-O(2) bond length is 2.33 Å. Both V(10)-O(12) bond lengths are 2.11 Å. Both V(10)-O(20) bond lengths are 2.14 Å. In the eleventh V site, V(11) is bonded to one O(5), one O(6), two equivalent O(19), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. The V(11)-O(5) bond length is 2.27 Å. The V(11)-O(6) bond length is 2.25 Å. Both V(11)-O(19) bond lengths are 2.24 Å. Both V(11)-O(20) bond lengths are 2.21 Å. In the twelfth V site, V(12) is bonded to one O(7), one O(8), two equivalent O(17), and two equivalent O(18) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. The V(12)-O(7) bond length is 2.21 Å. The V(12)-O(8) bond length is 2.20 Å. Both V(12)-O(17) bond lengths are 2.13 Å. Both V(12)-O(18) bond lengths are 2.13 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(5) atom. The B(1)-O(1) bond length is 1.42 Å. The B(1)-O(13) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.35 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(6) atom. The B(2)-O(14) bond length is 1.40 Å. The B(2)-O(2) bond length is 1.43 Å. The B(2)-O(6) bond length is 1.36 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(15), one O(3), and one O(7) atom. The B(3)-O(15) bond length is 1.39 Å. The B(3)-O(3) bond length is 1.39 Å. The B(3)-O(7) bond length is 1.41 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(16), one O(4), and one O(8) atom. The B(4)-O(16) bond length is 1.39 Å. The B(4)-O(4) bond length is 1.39 Å. The B(4)-O(8) bond length is 1.41 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one V(9), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one V(10), two equivalent V(6), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one V(7), two equivalent V(5), and one B(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(8), two equivalent V(5), and one B(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one V(11), two equivalent V(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(11), two equivalent V(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one V(12), two equivalent V(3), and one B(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one V(12), two equivalent V(4), and one B(4) atom. In the ninth O site, O(9) is bonded to one V(1), one V(5), and two equivalent V(7) atoms to form OV4 tetrahedra that share  a cornercorner with one O(20)V5 square pyramid, corners with two equivalent O(17)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra, corners with two equivalent O(9)V4 tetrahedra, and  an edgeedge with one O(17)V5 square pyramid. In the tenth O site, O(10) is bonded to one V(2), one V(5), and two equivalent V(8) atoms to form OV4 tetrahedra that share  a cornercorner with one O(19)V5 square pyramid, corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(10)V4 tetrahedra, and  an edgeedge with one O(18)V5 square pyramid. In the eleventh O site, O(11) is bonded to one V(3), one V(6), and two equivalent V(9) atoms to form OV4 tetrahedra that share  a cornercorner with one O(18)V5 square pyramid, corners with two equivalent O(19)V5 square pyramids, corners with two equivalent O(11)V4 tetrahedra, and  an edgeedge with one O(19)V5 square pyramid. In the twelfth O site, O(12) is bonded to one Mg(1), one V(4), and two equivalent V(10) atoms to form distorted OMgV3 tetrahedra that share  a cornercorner with one O(17)V5 square pyramid, corners with two equivalent O(20)V5 square pyramids, corners with two equivalent O(12)MgV3 tetrahedra, and  an edgeedge with one O(20)V5 square pyramid. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one V(7), two equivalent V(4), and one B(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one V(8), two equivalent V(3), and one B(2) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one V(9), two equivalent V(2), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one V(10), two equivalent V(1), and one B(4) atom. In the seventeenth O site, O(17) is bonded to one V(4), two equivalent V(12), and two equivalent V(7) atoms to form OV5 square pyramids that share corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(12)MgV3 tetrahedra, corners with two equivalent O(9)V4 tetrahedra,  an edgeedge with one O(18)V5 square pyramid, edges with two equivalent O(17)V5 square pyramids, and  an edgeedge with one O(9)V4 tetrahedra. In the eighteenth O site, O(18) is bonded to one V(3), two equivalent V(12), and two equivalent V(8) atoms to form OV5 square pyramids that share corners with two equivalent O(17)V5 square pyramids,  a cornercorner with one O(11)V4 tetrahedra, corners with two equivalent O(10)V4 tetrahedra,  an edgeedge with one O(17)V5 square pyramid, edges with two equivalent O(18)V5 square pyramids, and  an edgeedge with one O(10)V4 tetrahedra. In the nineteenth O site, O(19) is bonded to one V(2), two equivalent V(11), and two equivalent V(9) atoms to form OV5 square pyramids that share corners with two equivalent O(20)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra, corners with two equivalent O(11)V4 tetrahedra,  an edgeedge with one O(20)V5 square pyramid, edges with two equivalent O(19)V5 square pyramids, and  an edgeedge with one O(11)V4 tetrahedra. In the twentieth O site, O(20) is bonded to one V(1), two equivalent V(10), and two equivalent V(11) atoms to form OV5 square pyramids that share corners with two equivalent O(19)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(12)MgV3 tetrahedra,  an edgeedge with one O(19)V5 square pyramid, edges with two equivalent O(20)V5 square pyramids, and  an edgeedge with one O(12)MgV3 tetrahedra.