The compound described by MgV2(FeO4)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form VO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second V site, V(2) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form VO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form distorted edge-sharing OMgVFe2 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form distorted edge-sharing OMgVFe2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_MgV2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.293
_cell_length_c   6.472
_cell_angle_alpha   90.028
_cell_angle_beta   90.029
_cell_angle_gamma   114.775
_symmetry_Int_Tables_number   1
_cell_volume   164.619
_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  0.344  0.661  0.250  1.0
  V  V1  1  0.653  0.349  0.250  1.0
  V  V2  1  0.356  0.644  0.750  1.0
  Fe  Fe3  1  0.999  0.003  0.506  1.0
  Fe  Fe4  1  0.998  0.003  0.994  1.0
  O  O5  1  0.720  0.779  0.750  1.0
  O  O6  1  0.275  0.240  0.250  1.0
  O  O7  1  0.765  0.728  0.250  1.0
  O  O8  1  0.220  0.279  0.750  1.0
  O  O9  1  0.246  0.754  0.975  1.0
  O  O10  1  0.764  0.234  0.457  1.0
  O  O11  1  0.246  0.754  0.525  1.0
  O  O12  1  0.764  0.235  0.043  1.0
[/CIF]
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The compound described by MgV2(FeO4)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form VO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second V site, V(2) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form VO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form distorted edge-sharing OMgVFe2 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form distorted edge-sharing OMgVFe2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_MgV2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.293
_cell_length_c   6.472
_cell_angle_alpha   90.028
_cell_angle_beta   90.029
_cell_angle_gamma   114.775
_symmetry_Int_Tables_number   1
_cell_volume   164.619
_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  0.344  0.661  0.250  1.0
  V  V1  1  0.653  0.349  0.250  1.0
  V  V2  1  0.356  0.644  0.750  1.0
  Fe  Fe3  1  0.999  0.003  0.506  1.0
  Fe  Fe4  1  0.998  0.003  0.994  1.0
  O  O5  1  0.720  0.779  0.750  1.0
  O  O6  1  0.275  0.240  0.250  1.0
  O  O7  1  0.765  0.728  0.250  1.0
  O  O8  1  0.220  0.279  0.750  1.0
  O  O9  1  0.246  0.754  0.975  1.0
  O  O10  1  0.764  0.234  0.457  1.0
  O  O11  1  0.246  0.754  0.525  1.0
  O  O12  1  0.764  0.235  0.043  1.0
[/CIF]
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