The crystal structure described by MgV4(OF)6 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 F(1), one F(5), 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(2), one O(5), one F(2), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(5), and one F(6) atom. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. There are six 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 distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) 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(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(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) 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 bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(3) 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(2) atom. is represented by the CIF card [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.236
_cell_length_b   9.356
_cell_length_c   5.139
_cell_angle_alpha   102.290
_cell_angle_beta   118.481
_cell_angle_gamma   76.794
_symmetry_Int_Tables_number   1
_cell_volume   213.858
_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  0.087  0.691  0.889  1.0
  V  V1  1  0.944  0.015  0.995  1.0
  V  V2  1  0.692  0.772  0.247  1.0
  V  V3  1  0.559  0.482  0.512  1.0
  V  V4  1  0.252  0.256  0.733  1.0
  O  O5  1  0.356  0.865  0.187  1.0
  O  O6  1  0.824  0.847  0.033  1.0
  O  O7  1  0.291  0.369  0.542  1.0
  O  O8  1  0.764  0.625  0.498  1.0
  O  O9  1  0.622  0.120  0.801  1.0
  O  O10  1  0.872  0.370  0.709  1.0
  F  F11  1  0.174  0.603  0.244  1.0
  F  F12  1  0.029  0.113  0.396  1.0
  F  F13  1  0.491  0.369  0.123  1.0
  F  F14  1  0.212  0.132  0.985  1.0
  F  F15  1  0.486  0.625  0.864  1.0
  F  F16  1  0.968  0.874  0.629  1.0
[/CIF]
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The crystal structure described by MgV4(OF)6 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 F(1), one F(5), 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(2), one O(5), one F(2), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(5), and one F(6) atom. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. There are six 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 distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) 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(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(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) 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 bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(3) 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(2) atom. is represented by the CIF card [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.236
_cell_length_b   9.356
_cell_length_c   5.139
_cell_angle_alpha   102.290
_cell_angle_beta   118.481
_cell_angle_gamma   76.794
_symmetry_Int_Tables_number   1
_cell_volume   213.858
_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  0.087  0.691  0.889  1.0
  V  V1  1  0.944  0.015  0.995  1.0
  V  V2  1  0.692  0.772  0.247  1.0
  V  V3  1  0.559  0.482  0.512  1.0
  V  V4  1  0.252  0.256  0.733  1.0
  O  O5  1  0.356  0.865  0.187  1.0
  O  O6  1  0.824  0.847  0.033  1.0
  O  O7  1  0.291  0.369  0.542  1.0
  O  O8  1  0.764  0.625  0.498  1.0
  O  O9  1  0.622  0.120  0.801  1.0
  O  O10  1  0.872  0.370  0.709  1.0
  F  F11  1  0.174  0.603  0.244  1.0
  F  F12  1  0.029  0.113  0.396  1.0
  F  F13  1  0.491  0.369  0.123  1.0
  F  F14  1  0.212  0.132  0.985  1.0
  F  F15  1  0.486  0.625  0.864  1.0
  F  F16  1  0.968  0.874  0.629  1.0
[/CIF]
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