The structure described by MgVFeP2(O4F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-48°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent V(1)O4F2 octahedra, and corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. F(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgVFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.369
_cell_length_b   5.247
_cell_length_c   7.359
_cell_angle_alpha   108.752
_cell_angle_beta   110.228
_cell_angle_gamma   90.531
_symmetry_Int_Tables_number   1
_cell_volume   182.492
_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
  V  V1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.376  0.110  0.749  1.0
  P  P4  1  0.624  0.890  0.251  1.0
  O  O5  1  0.196  0.149  0.884  1.0
  O  O6  1  0.291  0.817  0.591  1.0
  O  O7  1  0.312  0.320  0.641  1.0
  O  O8  1  0.324  0.838  0.117  1.0
  O  O9  1  0.676  0.162  0.883  1.0
  O  O10  1  0.688  0.680  0.359  1.0
  O  O11  1  0.709  0.183  0.409  1.0
  O  O12  1  0.804  0.851  0.116  1.0
  F  F13  1  0.115  0.332  0.250  1.0
  F  F14  1  0.885  0.668  0.750  1.0
[/CIF]
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The structure described by MgVFeP2(O4F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-48°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent V(1)O4F2 octahedra, and corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. F(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgVFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.369
_cell_length_b   5.247
_cell_length_c   7.359
_cell_angle_alpha   108.752
_cell_angle_beta   110.228
_cell_angle_gamma   90.531
_symmetry_Int_Tables_number   1
_cell_volume   182.492
_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
  V  V1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.376  0.110  0.749  1.0
  P  P4  1  0.624  0.890  0.251  1.0
  O  O5  1  0.196  0.149  0.884  1.0
  O  O6  1  0.291  0.817  0.591  1.0
  O  O7  1  0.312  0.320  0.641  1.0
  O  O8  1  0.324  0.838  0.117  1.0
  O  O9  1  0.676  0.162  0.883  1.0
  O  O10  1  0.688  0.680  0.359  1.0
  O  O11  1  0.709  0.183  0.409  1.0
  O  O12  1  0.804  0.851  0.116  1.0
  F  F13  1  0.115  0.332  0.250  1.0
  F  F14  1  0.885  0.668  0.750  1.0
[/CIF]
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