MgV5FeO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(3), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, corners with two equivalent V(3)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, corners with two equivalent V(3)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(3)O5 trigonal bipyramids, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-61°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. In the fourth V site, V(4) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(5)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  a cornercorner with one V(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-59°. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-70°. Fe(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form distorted FeO6 octahedra that share  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one V(3)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), one V(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Fe trigonal pyramids. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(3), one V(4), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one V(1), one V(5), and one Fe(1) atom to form a mixture of corner and edge-sharing OMgV2Fe tetrahedra.
MgV5FeO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(3), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, corners with two equivalent V(3)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Mg(1)-O(12) bond length is 2.04 Å. The Mg(1)-O(2) bond length is 2.20 Å. The Mg(1)-O(3) bond length is 2.06 Å. The Mg(1)-O(6) bond length is 2.07 Å. The Mg(1)-O(9) bond length is 2.15 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, corners with two equivalent V(3)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The V(1)-O(1) bond length is 2.06 Å. The V(1)-O(10) bond length is 2.09 Å. The V(1)-O(11) bond length is 1.90 Å. The V(1)-O(12) bond length is 2.17 Å. The V(1)-O(3) bond length is 2.09 Å. The V(1)-O(8) bond length is 1.99 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(3)O5 trigonal bipyramids, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-61°. The V(2)-O(1) bond length is 1.75 Å. The V(2)-O(2) bond length is 1.73 Å. The V(2)-O(4) bond length is 1.72 Å. The V(2)-O(6) bond length is 1.83 Å. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. The V(3)-O(3) bond length is 1.88 Å. The V(3)-O(4) bond length is 1.96 Å. The V(3)-O(5) bond length is 2.12 Å. The V(3)-O(6) bond length is 1.92 Å. The V(3)-O(8) bond length is 1.71 Å. In the fourth V site, V(4) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(5)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  a cornercorner with one V(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-59°. The V(4)-O(10) bond length is 1.74 Å. The V(4)-O(5) bond length is 1.76 Å. The V(4)-O(7) bond length is 1.72 Å. The V(4)-O(9) bond length is 1.79 Å. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-70°. The V(5)-O(11) bond length is 1.80 Å. The V(5)-O(12) bond length is 1.99 Å. The V(5)-O(7) bond length is 1.96 Å. The V(5)-O(9) bond length is 2.05 Å. Fe(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form distorted FeO6 octahedra that share  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one V(3)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.15 Å. The Fe(1)-O(10) bond length is 2.14 Å. The Fe(1)-O(12) bond length is 2.10 Å. The Fe(1)-O(2) bond length is 2.12 Å. The Fe(1)-O(3) bond length is 2.20 Å. The Fe(1)-O(5) bond length is 2.20 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), one V(3), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Fe trigonal pyramids. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(3), one V(4), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one V(1), one V(5), and one Fe(1) atom to form a mixture of corner and edge-sharing OMgV2Fe tetrahedra.