The material described by MgV3FeO8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(6) atoms to form distorted MgO5 square pyramids that share corners with two equivalent Mg(1)O5 square pyramids,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(7) atoms. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 29°. Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), and two equivalent V(3) atoms to form OMgV3 trigonal pyramids that share  a cornercorner with one O(2)MgVFe2 trigonal pyramid, corners with two equivalent O(1)MgV3 trigonal pyramids, and edges with two equivalent O(7)V3Fe trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one V(2), and two equivalent Fe(1) atoms to form distorted OMgVFe2 trigonal pyramids that share  a cornercorner with one O(1)MgV3 trigonal pyramid, corners with two equivalent O(2)MgVFe2 trigonal pyramids, and corners with two equivalent O(7)V3Fe trigonal pyramids. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Mg(1), one V(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded to one V(3), two equivalent V(1), and one Fe(1) atom to form OV3Fe trigonal pyramids that share corners with two equivalent O(2)MgVFe2 trigonal pyramids, corners with two equivalent O(7)V3Fe trigonal pyramids, and edges with two equivalent O(1)MgV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a T-shaped geometry to two equivalent V(2) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgV3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.530
_cell_length_b   6.530
_cell_length_c   7.105
_cell_angle_alpha   74.032
_cell_angle_beta   105.968
_cell_angle_gamma   146.072
_symmetry_Int_Tables_number   1
_cell_volume   161.981
_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  0.170  0.830  0.005  1.0
  V  V1  1  0.312  0.688  0.745  1.0
  V  V2  1  0.398  0.602  0.333  1.0
  V  V3  1  0.605  0.395  0.675  1.0
  Fe  Fe4  1  0.707  0.293  0.343  1.0
  O  O5  1  0.145  0.855  0.705  1.0
  O  O6  1  0.229  0.771  0.294  1.0
  O  O7  1  0.348  0.652  0.995  1.0
  O  O8  1  0.430  0.570  0.615  1.0
  O  O9  1  0.557  0.443  0.401  1.0
  O  O10  1  0.625  0.375  0.948  1.0
  O  O11  1  0.769  0.231  0.668  1.0
  O  O12  1  0.882  0.118  0.303  1.0
[/CIF]
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The material described by MgV3FeO8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(6) atoms to form distorted MgO5 square pyramids that share corners with two equivalent Mg(1)O5 square pyramids,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(7) atoms. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 15°. In the third V site, V(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 29°. Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), and two equivalent V(3) atoms to form OMgV3 trigonal pyramids that share  a cornercorner with one O(2)MgVFe2 trigonal pyramid, corners with two equivalent O(1)MgV3 trigonal pyramids, and edges with two equivalent O(7)V3Fe trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one V(2), and two equivalent Fe(1) atoms to form distorted OMgVFe2 trigonal pyramids that share  a cornercorner with one O(1)MgV3 trigonal pyramid, corners with two equivalent O(2)MgVFe2 trigonal pyramids, and corners with two equivalent O(7)V3Fe trigonal pyramids. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Mg(1), one V(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded to one V(3), two equivalent V(1), and one Fe(1) atom to form OV3Fe trigonal pyramids that share corners with two equivalent O(2)MgVFe2 trigonal pyramids, corners with two equivalent O(7)V3Fe trigonal pyramids, and edges with two equivalent O(1)MgV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a T-shaped geometry to two equivalent V(2) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgV3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.530
_cell_length_b   6.530
_cell_length_c   7.105
_cell_angle_alpha   74.032
_cell_angle_beta   105.968
_cell_angle_gamma   146.072
_symmetry_Int_Tables_number   1
_cell_volume   161.981
_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  0.170  0.830  0.005  1.0
  V  V1  1  0.312  0.688  0.745  1.0
  V  V2  1  0.398  0.602  0.333  1.0
  V  V3  1  0.605  0.395  0.675  1.0
  Fe  Fe4  1  0.707  0.293  0.343  1.0
  O  O5  1  0.145  0.855  0.705  1.0
  O  O6  1  0.229  0.771  0.294  1.0
  O  O7  1  0.348  0.652  0.995  1.0
  O  O8  1  0.430  0.570  0.615  1.0
  O  O9  1  0.557  0.443  0.401  1.0
  O  O10  1  0.625  0.375  0.948  1.0
  O  O11  1  0.769  0.231  0.668  1.0
  O  O12  1  0.882  0.118  0.303  1.0
[/CIF]
.