The crystal structure described by MgV4(OF2)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(4), one F(1), one F(4), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one F(3), one F(4), one F(5), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. In the second V site, V(2) is bonded to one O(2), one O(3), one F(2), one F(4), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-43°. In the third V site, V(3) is bonded to one O(1), one O(4), one F(1), one F(3), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(1), one F(2), one F(7), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) 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(3) atom. In the fourth F site, F(4) is bonded in a 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth F site, F(8) 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_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   7.764
_cell_length_c   5.319
_cell_angle_alpha   85.376
_cell_angle_beta   89.717
_cell_angle_gamma   90.390
_symmetry_Int_Tables_number   1
_cell_volume   209.451
_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  0.489  0.286  0.099  1.0
  V  V1  1  0.500  0.507  0.511  1.0
  V  V2  1  0.503  0.985  0.509  1.0
  V  V3  1  0.999  0.510  0.997  1.0
  V  V4  1  0.011  0.994  0.002  1.0
  O  O5  1  0.683  0.520  0.216  1.0
  O  O6  1  0.700  0.958  0.774  1.0
  O  O7  1  0.318  0.057  0.197  1.0
  O  O8  1  0.325  0.435  0.807  1.0
  F  F9  1  0.863  0.254  0.989  1.0
  F  F10  1  0.799  0.920  0.294  1.0
  F  F11  1  0.811  0.580  0.685  1.0
  F  F12  1  0.607  0.244  0.478  1.0
  F  F13  1  0.371  0.742  0.501  1.0
  F  F14  1  0.201  0.421  0.306  1.0
  F  F15  1  0.195  0.062  0.688  1.0
  F  F16  1  0.126  0.743  0.009  1.0
[/CIF]
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The crystal structure described by MgV4(OF2)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(4), one F(1), one F(4), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one F(3), one F(4), one F(5), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. In the second V site, V(2) is bonded to one O(2), one O(3), one F(2), one F(4), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-43°. In the third V site, V(3) is bonded to one O(1), one O(4), one F(1), one F(3), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(1), one F(2), one F(7), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) 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(3) atom. In the fourth F site, F(4) is bonded in a 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth F site, F(8) 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_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   7.764
_cell_length_c   5.319
_cell_angle_alpha   85.376
_cell_angle_beta   89.717
_cell_angle_gamma   90.390
_symmetry_Int_Tables_number   1
_cell_volume   209.451
_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  0.489  0.286  0.099  1.0
  V  V1  1  0.500  0.507  0.511  1.0
  V  V2  1  0.503  0.985  0.509  1.0
  V  V3  1  0.999  0.510  0.997  1.0
  V  V4  1  0.011  0.994  0.002  1.0
  O  O5  1  0.683  0.520  0.216  1.0
  O  O6  1  0.700  0.958  0.774  1.0
  O  O7  1  0.318  0.057  0.197  1.0
  O  O8  1  0.325  0.435  0.807  1.0
  F  F9  1  0.863  0.254  0.989  1.0
  F  F10  1  0.799  0.920  0.294  1.0
  F  F11  1  0.811  0.580  0.685  1.0
  F  F12  1  0.607  0.244  0.478  1.0
  F  F13  1  0.371  0.742  0.501  1.0
  F  F14  1  0.201  0.421  0.306  1.0
  F  F15  1  0.195  0.062  0.688  1.0
  F  F16  1  0.126  0.743  0.009  1.0
[/CIF]
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