The compound described by MgV4(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form distorted MgO2F4 pentagonal pyramids that share corners with three equivalent V(1)O2F4 octahedra and edges with three equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one F(2), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra, corners with three equivalent V(4)O2F4 octahedra, and corners with three equivalent Mg(1)O2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-45°. In the second V site, V(2) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one F(1), one F(4), one F(5), and one F(8) atom. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and edges with three equivalent Mg(1)O2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 40-45°. There are four 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(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(3), 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(1), and one V(4) 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. There are eight 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(3), and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   9.454
_cell_length_c   5.252
_cell_angle_alpha   103.256
_cell_angle_beta   117.902
_cell_angle_gamma   77.269
_symmetry_Int_Tables_number   1
_cell_volume   219.191
_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  0.569  0.197  0.375  1.0
  V  V1  1  0.011  0.986  0.982  1.0
  V  V2  1  0.754  0.749  0.235  1.0
  V  V3  1  0.482  0.517  0.554  1.0
  V  V4  1  0.243  0.249  0.748  1.0
  O  O5  1  0.818  0.875  0.043  1.0
  O  O6  1  0.311  0.355  0.528  1.0
  O  O7  1  0.237  0.119  0.999  1.0
  O  O8  1  0.524  0.624  0.869  1.0
  F  F9  1  0.123  0.614  0.272  1.0
  F  F10  1  0.967  0.126  0.371  1.0
  F  F11  1  0.396  0.879  0.238  1.0
  F  F12  1  0.495  0.357  0.138  1.0
  F  F13  1  0.713  0.620  0.459  1.0
  F  F14  1  0.628  0.110  0.724  1.0
  F  F15  1  0.003  0.867  0.626  1.0
  F  F16  1  0.852  0.364  0.701  1.0
[/CIF]
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The compound described by MgV4(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form distorted MgO2F4 pentagonal pyramids that share corners with three equivalent V(1)O2F4 octahedra and edges with three equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one F(2), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra, corners with three equivalent V(4)O2F4 octahedra, and corners with three equivalent Mg(1)O2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-45°. In the second V site, V(2) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one F(1), one F(4), one F(5), and one F(8) atom. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and edges with three equivalent Mg(1)O2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 40-45°. There are four 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(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(3), 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(1), and one V(4) 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. There are eight 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(3), and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   9.454
_cell_length_c   5.252
_cell_angle_alpha   103.256
_cell_angle_beta   117.902
_cell_angle_gamma   77.269
_symmetry_Int_Tables_number   1
_cell_volume   219.191
_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  0.569  0.197  0.375  1.0
  V  V1  1  0.011  0.986  0.982  1.0
  V  V2  1  0.754  0.749  0.235  1.0
  V  V3  1  0.482  0.517  0.554  1.0
  V  V4  1  0.243  0.249  0.748  1.0
  O  O5  1  0.818  0.875  0.043  1.0
  O  O6  1  0.311  0.355  0.528  1.0
  O  O7  1  0.237  0.119  0.999  1.0
  O  O8  1  0.524  0.624  0.869  1.0
  F  F9  1  0.123  0.614  0.272  1.0
  F  F10  1  0.967  0.126  0.371  1.0
  F  F11  1  0.396  0.879  0.238  1.0
  F  F12  1  0.495  0.357  0.138  1.0
  F  F13  1  0.713  0.620  0.459  1.0
  F  F14  1  0.628  0.110  0.724  1.0
  F  F15  1  0.003  0.867  0.626  1.0
  F  F16  1  0.852  0.364  0.701  1.0
[/CIF]
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