The material structure described by MgV4(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) 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. 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 corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 17-43°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(4) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom. 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 distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 17-34°. 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 distorted bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(1) and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted 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 distorted water-like geometry to one Mg(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   9.325
_cell_length_c   5.155
_cell_angle_alpha   104.368
_cell_angle_beta   118.161
_cell_angle_gamma   77.351
_symmetry_Int_Tables_number   1
_cell_volume   208.018
_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  0.393  0.804  0.584  1.0
  V  V1  1  0.014  0.994  0.021  1.0
  V  V2  1  0.712  0.741  0.223  1.0
  V  V3  1  0.539  0.477  0.558  1.0
  V  V4  1  0.298  0.236  0.782  1.0
  O  O5  1  0.372  0.886  0.245  1.0
  O  O6  1  0.748  0.884  0.983  1.0
  O  O7  1  0.286  0.375  0.549  1.0
  O  O8  1  0.681  0.636  0.436  1.0
  O  O9  1  0.199  0.132  0.951  1.0
  O  O10  1  0.506  0.636  0.833  1.0
  O  O11  1  0.621  0.141  0.803  1.0
  O  O12  1  0.868  0.383  0.727  1.0
  F  F13  1  0.110  0.650  0.265  1.0
  F  F14  1  0.036  0.129  0.391  1.0
  F  F15  1  0.460  0.385  0.134  1.0
  F  F16  1  0.007  0.879  0.616  1.0
[/CIF]
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The material structure described by MgV4(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) 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. 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 corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 17-43°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(4) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom. 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 distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 17-34°. 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 distorted bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a linear geometry to one V(1) and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted 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 distorted water-like geometry to one Mg(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   9.325
_cell_length_c   5.155
_cell_angle_alpha   104.368
_cell_angle_beta   118.161
_cell_angle_gamma   77.351
_symmetry_Int_Tables_number   1
_cell_volume   208.018
_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  0.393  0.804  0.584  1.0
  V  V1  1  0.014  0.994  0.021  1.0
  V  V2  1  0.712  0.741  0.223  1.0
  V  V3  1  0.539  0.477  0.558  1.0
  V  V4  1  0.298  0.236  0.782  1.0
  O  O5  1  0.372  0.886  0.245  1.0
  O  O6  1  0.748  0.884  0.983  1.0
  O  O7  1  0.286  0.375  0.549  1.0
  O  O8  1  0.681  0.636  0.436  1.0
  O  O9  1  0.199  0.132  0.951  1.0
  O  O10  1  0.506  0.636  0.833  1.0
  O  O11  1  0.621  0.141  0.803  1.0
  O  O12  1  0.868  0.383  0.727  1.0
  F  F13  1  0.110  0.650  0.265  1.0
  F  F14  1  0.036  0.129  0.391  1.0
  F  F15  1  0.460  0.385  0.134  1.0
  F  F16  1  0.007  0.879  0.616  1.0
[/CIF]
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