The crystal structure described by MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(2), one F(3), one F(5), and one F(7) atom to form distorted VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a 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 T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.500
_cell_length_c   9.021
_cell_angle_alpha   72.370
_cell_angle_beta   89.491
_cell_angle_gamma   62.744
_symmetry_Int_Tables_number   1
_cell_volume   216.186
_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  0.034  0.898  0.349  1.0
  V  V1  1  0.713  0.507  0.242  1.0
  V  V2  1  0.445  0.045  0.495  1.0
  V  V3  1  0.287  0.516  0.755  1.0
  V  V4  1  0.041  0.957  0.981  1.0
  O  O5  1  0.417  0.750  0.077  1.0
  O  O6  1  0.438  0.733  0.675  1.0
  O  O7  1  0.613  0.198  0.341  1.0
  O  O8  1  0.029  0.758  0.869  1.0
  O  O9  1  0.078  0.228  0.425  1.0
  F  F10  1  0.963  0.720  0.564  1.0
  F  F11  1  0.945  0.738  0.195  1.0
  F  F12  1  0.978  0.208  0.138  1.0
  F  F13  1  0.467  0.754  0.377  1.0
  F  F14  1  0.596  0.241  0.930  1.0
  F  F15  1  0.483  0.243  0.630  1.0
  F  F16  1  0.098  0.256  0.828  1.0
[/CIF]
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The crystal structure described by MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(2), one F(3), one F(5), and one F(7) atom to form distorted VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a 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 T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.500
_cell_length_c   9.021
_cell_angle_alpha   72.370
_cell_angle_beta   89.491
_cell_angle_gamma   62.744
_symmetry_Int_Tables_number   1
_cell_volume   216.186
_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  0.034  0.898  0.349  1.0
  V  V1  1  0.713  0.507  0.242  1.0
  V  V2  1  0.445  0.045  0.495  1.0
  V  V3  1  0.287  0.516  0.755  1.0
  V  V4  1  0.041  0.957  0.981  1.0
  O  O5  1  0.417  0.750  0.077  1.0
  O  O6  1  0.438  0.733  0.675  1.0
  O  O7  1  0.613  0.198  0.341  1.0
  O  O8  1  0.029  0.758  0.869  1.0
  O  O9  1  0.078  0.228  0.425  1.0
  F  F10  1  0.963  0.720  0.564  1.0
  F  F11  1  0.945  0.738  0.195  1.0
  F  F12  1  0.978  0.208  0.138  1.0
  F  F13  1  0.467  0.754  0.377  1.0
  F  F14  1  0.596  0.241  0.930  1.0
  F  F15  1  0.483  0.243  0.630  1.0
  F  F16  1  0.098  0.256  0.828  1.0
[/CIF]
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