The material described by MgV4(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(4) atom to form distorted MgO4F2 octahedra that share corners with three equivalent V(4)O4F2 octahedra and edges with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(4) atom to form VO4F2 octahedra that share corners with three equivalent V(4)O4F2 octahedra and edges with three equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(4) atom. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(7), one O(8), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with three equivalent Mg(1)O4F2 octahedra, corners with three equivalent V(1)O4F2 octahedra, and corners with three equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-64°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   9.459
_cell_length_c   5.219
_cell_angle_alpha   103.885
_cell_angle_beta   118.114
_cell_angle_gamma   72.875
_symmetry_Int_Tables_number   1
_cell_volume   209.274
_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  0.650  0.052  0.355  1.0
  V  V1  1  0.006  0.995  0.997  1.0
  V  V2  1  0.695  0.720  0.202  1.0
  V  V3  1  0.516  0.486  0.540  1.0
  V  V4  1  0.279  0.245  0.784  1.0
  O  O5  1  0.415  0.883  0.226  1.0
  O  O6  1  0.811  0.898  0.062  1.0
  O  O7  1  0.285  0.392  0.548  1.0
  O  O8  1  0.688  0.618  0.418  1.0
  O  O9  1  0.248  0.134  0.015  1.0
  O  O10  1  0.521  0.634  0.852  1.0
  O  O11  1  0.615  0.136  0.745  1.0
  O  O12  1  0.868  0.378  0.711  1.0
  F  F13  1  0.112  0.637  0.276  1.0
  F  F14  1  0.002  0.132  0.397  1.0
  F  F15  1  0.470  0.378  0.136  1.0
  F  F16  1  0.982  0.893  0.623  1.0
[/CIF]
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The material described by MgV4(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(4) atom to form distorted MgO4F2 octahedra that share corners with three equivalent V(4)O4F2 octahedra and edges with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(4) atom to form VO4F2 octahedra that share corners with three equivalent V(4)O4F2 octahedra and edges with three equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(4) atom. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(7), one O(8), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with three equivalent Mg(1)O4F2 octahedra, corners with three equivalent V(1)O4F2 octahedra, and corners with three equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-64°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   9.459
_cell_length_c   5.219
_cell_angle_alpha   103.885
_cell_angle_beta   118.114
_cell_angle_gamma   72.875
_symmetry_Int_Tables_number   1
_cell_volume   209.274
_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  0.650  0.052  0.355  1.0
  V  V1  1  0.006  0.995  0.997  1.0
  V  V2  1  0.695  0.720  0.202  1.0
  V  V3  1  0.516  0.486  0.540  1.0
  V  V4  1  0.279  0.245  0.784  1.0
  O  O5  1  0.415  0.883  0.226  1.0
  O  O6  1  0.811  0.898  0.062  1.0
  O  O7  1  0.285  0.392  0.548  1.0
  O  O8  1  0.688  0.618  0.418  1.0
  O  O9  1  0.248  0.134  0.015  1.0
  O  O10  1  0.521  0.634  0.852  1.0
  O  O11  1  0.615  0.136  0.745  1.0
  O  O12  1  0.868  0.378  0.711  1.0
  F  F13  1  0.112  0.637  0.276  1.0
  F  F14  1  0.002  0.132  0.397  1.0
  F  F15  1  0.470  0.378  0.136  1.0
  F  F16  1  0.982  0.893  0.623  1.0
[/CIF]
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