The material described by MgV2(FeO4)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgV2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.356
_cell_length_c   6.360
_cell_angle_alpha   94.189
_cell_angle_beta   86.628
_cell_angle_gamma   114.118
_symmetry_Int_Tables_number   1
_cell_volume   165.631
_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  0.500  0.500  0.000  1.0
  V  V1  1  0.668  0.337  0.301  1.0
  V  V2  1  0.332  0.663  0.699  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  1.000  1.000  0.000  1.0
  O  O5  1  0.691  0.766  0.754  1.0
  O  O6  1  0.309  0.234  0.246  1.0
  O  O7  1  0.771  0.696  0.249  1.0
  O  O8  1  0.229  0.304  0.751  1.0
  O  O9  1  0.222  0.775  0.931  1.0
  O  O10  1  0.767  0.234  0.514  1.0
  O  O11  1  0.233  0.766  0.486  1.0
  O  O12  1  0.778  0.225  0.069  1.0
[/CIF]
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The material described by MgV2(FeO4)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgV2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.356
_cell_length_c   6.360
_cell_angle_alpha   94.189
_cell_angle_beta   86.628
_cell_angle_gamma   114.118
_symmetry_Int_Tables_number   1
_cell_volume   165.631
_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  0.500  0.500  0.000  1.0
  V  V1  1  0.668  0.337  0.301  1.0
  V  V2  1  0.332  0.663  0.699  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  1.000  1.000  0.000  1.0
  O  O5  1  0.691  0.766  0.754  1.0
  O  O6  1  0.309  0.234  0.246  1.0
  O  O7  1  0.771  0.696  0.249  1.0
  O  O8  1  0.229  0.304  0.751  1.0
  O  O9  1  0.222  0.775  0.931  1.0
  O  O10  1  0.767  0.234  0.514  1.0
  O  O11  1  0.233  0.766  0.486  1.0
  O  O12  1  0.778  0.225  0.069  1.0
[/CIF]
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