The compound 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(3), one O(6), one O(8), one F(2), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one O(1), one O(3), one O(6), one O(8), one F(2), and one F(3) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one F(1), and one F(3) atom. In the third V site, V(3) is bonded in an octahedral geometry to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(4) atom. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), one O(8), and one F(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) 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 bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), 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 water-like geometry to one Mg(1) and one V(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth F site, F(4) 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_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.031
_cell_length_b   9.332
_cell_length_c   5.201
_cell_angle_alpha   102.722
_cell_angle_beta   116.764
_cell_angle_gamma   73.987
_symmetry_Int_Tables_number   1
_cell_volume   208.269
_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  0.355  0.945  0.631  1.0
  V  V1  1  0.008  0.004  0.996  1.0
  V  V2  1  0.687  0.739  0.170  1.0
  V  V3  1  0.520  0.503  0.504  1.0
  V  V4  1  0.321  0.275  0.813  1.0
  O  O5  1  0.378  0.865  0.242  1.0
  O  O6  1  0.489  0.367  0.141  1.0
  O  O7  1  0.748  0.863  0.994  1.0
  O  O8  1  0.303  0.378  0.567  1.0
  O  O9  1  0.704  0.620  0.462  1.0
  O  O10  1  0.199  0.111  0.938  1.0
  O  O11  1  0.519  0.623  0.879  1.0
  O  O12  1  0.600  0.115  0.774  1.0
  F  F13  1  0.110  0.625  0.281  1.0
  F  F14  1  0.024  0.101  0.369  1.0
  F  F15  1  0.016  0.870  0.629  1.0
  F  F16  1  0.892  0.364  0.734  1.0
[/CIF]
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The compound 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(3), one O(6), one O(8), one F(2), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one O(1), one O(3), one O(6), one O(8), one F(2), and one F(3) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one F(1), and one F(3) atom. In the third V site, V(3) is bonded in an octahedral geometry to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(4) atom. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), one O(8), and one F(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) 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 bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), 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 water-like geometry to one Mg(1) and one V(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth F site, F(4) 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_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.031
_cell_length_b   9.332
_cell_length_c   5.201
_cell_angle_alpha   102.722
_cell_angle_beta   116.764
_cell_angle_gamma   73.987
_symmetry_Int_Tables_number   1
_cell_volume   208.269
_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  0.355  0.945  0.631  1.0
  V  V1  1  0.008  0.004  0.996  1.0
  V  V2  1  0.687  0.739  0.170  1.0
  V  V3  1  0.520  0.503  0.504  1.0
  V  V4  1  0.321  0.275  0.813  1.0
  O  O5  1  0.378  0.865  0.242  1.0
  O  O6  1  0.489  0.367  0.141  1.0
  O  O7  1  0.748  0.863  0.994  1.0
  O  O8  1  0.303  0.378  0.567  1.0
  O  O9  1  0.704  0.620  0.462  1.0
  O  O10  1  0.199  0.111  0.938  1.0
  O  O11  1  0.519  0.623  0.879  1.0
  O  O12  1  0.600  0.115  0.774  1.0
  F  F13  1  0.110  0.625  0.281  1.0
  F  F14  1  0.024  0.101  0.369  1.0
  F  F15  1  0.016  0.870  0.629  1.0
  F  F16  1  0.892  0.364  0.734  1.0
[/CIF]
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