The structure described by Mg3V6(FeO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(12) atoms to form distorted MgO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the second Mg site, Mg(2) is bonded to one O(11), one O(4), one O(6), one O(7), and one O(8) atom to form MgO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(6), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Mg(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-58°. In the second V site, V(2) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-63°. In the third V site, V(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-68°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Mg(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Mg(2)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) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(3), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one V(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Mg3V6(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.765
_cell_length_b   8.196
_cell_length_c   9.953
_cell_angle_alpha   105.401
_cell_angle_beta   105.104
_cell_angle_gamma   102.325
_symmetry_Int_Tables_number   1
_cell_volume   489.411
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.721  0.714  0.207  1.0
  Mg  Mg2  1  0.279  0.286  0.793  1.0
  V  V3  1  0.896  0.903  0.667  1.0
  V  V4  1  0.104  0.097  0.333  1.0
  V  V5  1  0.222  0.659  0.270  1.0
  V  V6  1  0.778  0.341  0.730  1.0
  V  V7  1  0.596  0.273  0.129  1.0
  V  V8  1  0.404  0.727  0.871  1.0
  Fe  Fe9  1  0.380  0.951  0.607  1.0
  Fe  Fe10  1  0.620  0.049  0.393  1.0
  Fe  Fe11  1  0.042  0.210  0.016  1.0
  Fe  Fe12  1  0.958  0.790  0.984  1.0
  O  O13  1  0.074  0.056  0.144  1.0
  O  O14  1  0.926  0.944  0.856  1.0
  O  O15  1  0.559  0.136  0.232  1.0
  O  O16  1  0.441  0.864  0.768  1.0
  O  O17  1  0.180  0.441  0.183  1.0
  O  O18  1  0.820  0.559  0.817  1.0
  O  O19  1  0.986  0.279  0.833  1.0
  O  O20  1  0.014  0.721  0.167  1.0
  O  O21  1  0.236  0.784  0.967  1.0
  O  O22  1  0.764  0.216  0.033  1.0
  O  O23  1  0.868  0.972  0.348  1.0
  O  O24  1  0.132  0.028  0.652  1.0
  O  O25  1  0.528  0.226  0.729  1.0
  O  O26  1  0.472  0.774  0.271  1.0
  O  O27  1  0.349  0.255  0.997  1.0
  O  O28  1  0.651  0.745  0.003  1.0
  O  O29  1  0.333  0.041  0.426  1.0
  O  O30  1  0.667  0.959  0.574  1.0
  O  O31  1  0.213  0.697  0.454  1.0
  O  O32  1  0.787  0.303  0.546  1.0
  O  O33  1  0.723  0.488  0.253  1.0
  O  O34  1  0.277  0.512  0.747  1.0
  O  O35  1  0.124  0.309  0.415  1.0
  O  O36  1  0.876  0.691  0.585  1.0
[/CIF]
.
The structure described by Mg3V6(FeO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(12) atoms to form distorted MgO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the second Mg site, Mg(2) is bonded to one O(11), one O(4), one O(6), one O(7), and one O(8) atom to form MgO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(6), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Mg(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-58°. In the second V site, V(2) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-63°. In the third V site, V(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-68°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Mg(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Mg(2)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) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(3), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one V(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Mg3V6(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.765
_cell_length_b   8.196
_cell_length_c   9.953
_cell_angle_alpha   105.401
_cell_angle_beta   105.104
_cell_angle_gamma   102.325
_symmetry_Int_Tables_number   1
_cell_volume   489.411
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.721  0.714  0.207  1.0
  Mg  Mg2  1  0.279  0.286  0.793  1.0
  V  V3  1  0.896  0.903  0.667  1.0
  V  V4  1  0.104  0.097  0.333  1.0
  V  V5  1  0.222  0.659  0.270  1.0
  V  V6  1  0.778  0.341  0.730  1.0
  V  V7  1  0.596  0.273  0.129  1.0
  V  V8  1  0.404  0.727  0.871  1.0
  Fe  Fe9  1  0.380  0.951  0.607  1.0
  Fe  Fe10  1  0.620  0.049  0.393  1.0
  Fe  Fe11  1  0.042  0.210  0.016  1.0
  Fe  Fe12  1  0.958  0.790  0.984  1.0
  O  O13  1  0.074  0.056  0.144  1.0
  O  O14  1  0.926  0.944  0.856  1.0
  O  O15  1  0.559  0.136  0.232  1.0
  O  O16  1  0.441  0.864  0.768  1.0
  O  O17  1  0.180  0.441  0.183  1.0
  O  O18  1  0.820  0.559  0.817  1.0
  O  O19  1  0.986  0.279  0.833  1.0
  O  O20  1  0.014  0.721  0.167  1.0
  O  O21  1  0.236  0.784  0.967  1.0
  O  O22  1  0.764  0.216  0.033  1.0
  O  O23  1  0.868  0.972  0.348  1.0
  O  O24  1  0.132  0.028  0.652  1.0
  O  O25  1  0.528  0.226  0.729  1.0
  O  O26  1  0.472  0.774  0.271  1.0
  O  O27  1  0.349  0.255  0.997  1.0
  O  O28  1  0.651  0.745  0.003  1.0
  O  O29  1  0.333  0.041  0.426  1.0
  O  O30  1  0.667  0.959  0.574  1.0
  O  O31  1  0.213  0.697  0.454  1.0
  O  O32  1  0.787  0.303  0.546  1.0
  O  O33  1  0.723  0.488  0.253  1.0
  O  O34  1  0.277  0.512  0.747  1.0
  O  O35  1  0.124  0.309  0.415  1.0
  O  O36  1  0.876  0.691  0.585  1.0
[/CIF]
.