The structure described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted MgO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and  a faceface with one V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form distorted VO2F4 octahedra that share corners with four equivalent Mg(1)O2F4 octahedra and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form distorted VO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, edges with two equivalent V(1)O2F4 octahedra, and  a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) 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 an L-shaped geometry to one Mg(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. is represented by the CIF card [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   5.787
_cell_length_c   5.094
_cell_angle_alpha   90.002
_cell_angle_beta   89.934
_cell_angle_gamma   116.694
_symmetry_Int_Tables_number   1
_cell_volume   147.613
_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  0.917  0.356  0.757  1.0
  V  V1  1  0.370  0.331  0.265  1.0
  V  V2  1  0.600  0.645  0.749  1.0
  O  O3  1  0.302  0.499  0.935  1.0
  O  O4  1  0.536  0.324  0.554  1.0
  F  F5  1  0.241  0.023  0.110  1.0
  F  F6  1  0.495  0.720  0.420  1.0
  F  F7  1  0.742  0.996  0.868  1.0
  F  F8  1  0.716  0.461  0.052  1.0
  F  F9  1  0.959  0.712  0.667  1.0
  F  F10  1  0.038  0.269  0.424  1.0
[/CIF]
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The structure described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted MgO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and  a faceface with one V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form distorted VO2F4 octahedra that share corners with four equivalent Mg(1)O2F4 octahedra and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form distorted VO2F4 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, edges with two equivalent V(1)O2F4 octahedra, and  a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) 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 an L-shaped geometry to one Mg(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. is represented by the CIF card [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   5.787
_cell_length_c   5.094
_cell_angle_alpha   90.002
_cell_angle_beta   89.934
_cell_angle_gamma   116.694
_symmetry_Int_Tables_number   1
_cell_volume   147.613
_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  0.917  0.356  0.757  1.0
  V  V1  1  0.370  0.331  0.265  1.0
  V  V2  1  0.600  0.645  0.749  1.0
  O  O3  1  0.302  0.499  0.935  1.0
  O  O4  1  0.536  0.324  0.554  1.0
  F  F5  1  0.241  0.023  0.110  1.0
  F  F6  1  0.495  0.720  0.420  1.0
  F  F7  1  0.742  0.996  0.868  1.0
  F  F8  1  0.716  0.461  0.052  1.0
  F  F9  1  0.959  0.712  0.667  1.0
  F  F10  1  0.038  0.269  0.424  1.0
[/CIF]
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