The structure described by MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(2), one F(4), and one F(5) atom. 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 F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-44°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(4) atom to form VO3F3 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 15-35°. In the third V site, V(3) is bonded to one O(3), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-38°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one F(2), one F(5), one F(6), and one F(7) atom to form 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 22-44°. There are five 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 V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a linear geometry to one V(2) and one V(3) 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 bent 150 degrees geometry to 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 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(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), 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(3) and one V(4) 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 CIF file [CIF]
data_MgV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.342
_cell_length_c   9.290
_cell_angle_alpha   76.074
_cell_angle_beta   91.213
_cell_angle_gamma   59.846
_symmetry_Int_Tables_number   1
_cell_volume   215.151
_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  0.405  0.266  0.119  1.0
  V  V1  1  0.766  0.484  0.252  1.0
  V  V2  1  0.465  0.022  0.511  1.0
  V  V3  1  0.254  0.526  0.734  1.0
  V  V4  1  0.036  0.002  0.010  1.0
  O  O5  1  0.028  0.261  0.121  1.0
  O  O6  1  0.413  0.642  0.116  1.0
  O  O7  1  0.341  0.784  0.648  1.0
  O  O8  1  0.465  0.238  0.620  1.0
  O  O9  1  0.079  0.301  0.396  1.0
  F  F10  1  0.890  0.685  0.597  1.0
  F  F11  1  0.788  0.854  0.146  1.0
  F  F12  1  0.511  0.763  0.374  1.0
  F  F13  1  0.636  0.178  0.337  1.0
  F  F14  1  0.589  0.303  0.914  1.0
  F  F15  1  0.028  0.749  0.877  1.0
  F  F16  1  0.180  0.206  0.850  1.0
[/CIF]
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The structure described by MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(2), one F(4), and one F(5) atom. 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 F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-44°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(4) atom to form VO3F3 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 15-35°. In the third V site, V(3) is bonded to one O(3), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-38°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one F(2), one F(5), one F(6), and one F(7) atom to form 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 22-44°. There are five 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 V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a linear geometry to one V(2) and one V(3) 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 bent 150 degrees geometry to 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 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(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), 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(3) and one V(4) 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 CIF file [CIF]
data_MgV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.342
_cell_length_c   9.290
_cell_angle_alpha   76.074
_cell_angle_beta   91.213
_cell_angle_gamma   59.846
_symmetry_Int_Tables_number   1
_cell_volume   215.151
_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  0.405  0.266  0.119  1.0
  V  V1  1  0.766  0.484  0.252  1.0
  V  V2  1  0.465  0.022  0.511  1.0
  V  V3  1  0.254  0.526  0.734  1.0
  V  V4  1  0.036  0.002  0.010  1.0
  O  O5  1  0.028  0.261  0.121  1.0
  O  O6  1  0.413  0.642  0.116  1.0
  O  O7  1  0.341  0.784  0.648  1.0
  O  O8  1  0.465  0.238  0.620  1.0
  O  O9  1  0.079  0.301  0.396  1.0
  F  F10  1  0.890  0.685  0.597  1.0
  F  F11  1  0.788  0.854  0.146  1.0
  F  F12  1  0.511  0.763  0.374  1.0
  F  F13  1  0.636  0.178  0.337  1.0
  F  F14  1  0.589  0.303  0.914  1.0
  F  F15  1  0.028  0.749  0.877  1.0
  F  F16  1  0.180  0.206  0.850  1.0
[/CIF]
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