The crystal structure described by MgV3FeO8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form MgO4 tetrahedra 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, and corners with two equivalent Fe(1)O4 tetrahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.736
_cell_length_b   6.902
_cell_length_c   5.343
_cell_angle_alpha   90.631
_cell_angle_beta   89.060
_cell_angle_gamma   89.146
_symmetry_Int_Tables_number   1
_cell_volume   211.479
_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  0.926  0.378  0.498  1.0
  V  V1  1  0.069  0.115  0.999  1.0
  V  V2  1  0.433  0.645  0.504  1.0
  V  V3  1  0.576  0.376  0.004  1.0
  Fe  Fe4  1  0.918  0.857  0.496  1.0
  O  O5  1  0.004  0.121  0.326  1.0
  O  O6  1  0.117  0.612  0.451  1.0
  O  O7  1  0.355  0.176  0.937  1.0
  O  O8  1  0.487  0.593  0.833  1.0
  O  O9  1  0.617  0.441  0.352  1.0
  O  O10  1  0.582  0.853  0.427  1.0
  O  O11  1  0.886  0.299  0.857  1.0
  O  O12  1  0.008  0.901  0.863  1.0
[/CIF]
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The crystal structure described by MgV3FeO8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form MgO4 tetrahedra 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, and corners with two equivalent Fe(1)O4 tetrahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.736
_cell_length_b   6.902
_cell_length_c   5.343
_cell_angle_alpha   90.631
_cell_angle_beta   89.060
_cell_angle_gamma   89.146
_symmetry_Int_Tables_number   1
_cell_volume   211.479
_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  0.926  0.378  0.498  1.0
  V  V1  1  0.069  0.115  0.999  1.0
  V  V2  1  0.433  0.645  0.504  1.0
  V  V3  1  0.576  0.376  0.004  1.0
  Fe  Fe4  1  0.918  0.857  0.496  1.0
  O  O5  1  0.004  0.121  0.326  1.0
  O  O6  1  0.117  0.612  0.451  1.0
  O  O7  1  0.355  0.176  0.937  1.0
  O  O8  1  0.487  0.593  0.833  1.0
  O  O9  1  0.617  0.441  0.352  1.0
  O  O10  1  0.582  0.853  0.427  1.0
  O  O11  1  0.886  0.299  0.857  1.0
  O  O12  1  0.008  0.901  0.863  1.0
[/CIF]
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