The material described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   4.713
_cell_length_c   9.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.470
_cell_formula_units_Z   2
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
  V  V0  1  0.988  0.714  0.846  1.0
  V  V1  1  0.988  0.714  0.154  1.0
  V  V2  1  0.020  0.748  0.500  1.0
  V  V3  1  0.520  0.252  0.000  1.0
  V  V4  1  0.488  0.286  0.654  1.0
  V  V5  1  0.488  0.286  0.346  1.0
  O  O6  1  0.208  0.530  0.000  1.0
  O  O7  1  0.197  0.560  0.328  1.0
  O  O8  1  0.197  0.560  0.672  1.0
  O  O9  1  0.697  0.440  0.828  1.0
  O  O10  1  0.697  0.440  0.172  1.0
  O  O11  1  0.708  0.470  0.500  1.0
  O  O12  1  0.302  0.059  0.500  1.0
  O  O13  1  0.802  0.941  0.000  1.0
  F  F14  1  0.301  0.047  0.830  1.0
  F  F15  1  0.301  0.047  0.170  1.0
  F  F16  1  0.801  0.953  0.670  1.0
  F  F17  1  0.801  0.953  0.330  1.0
[/CIF]
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The material described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   4.713
_cell_length_c   9.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.470
_cell_formula_units_Z   2
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
  V  V0  1  0.988  0.714  0.846  1.0
  V  V1  1  0.988  0.714  0.154  1.0
  V  V2  1  0.020  0.748  0.500  1.0
  V  V3  1  0.520  0.252  0.000  1.0
  V  V4  1  0.488  0.286  0.654  1.0
  V  V5  1  0.488  0.286  0.346  1.0
  O  O6  1  0.208  0.530  0.000  1.0
  O  O7  1  0.197  0.560  0.328  1.0
  O  O8  1  0.197  0.560  0.672  1.0
  O  O9  1  0.697  0.440  0.828  1.0
  O  O10  1  0.697  0.440  0.172  1.0
  O  O11  1  0.708  0.470  0.500  1.0
  O  O12  1  0.302  0.059  0.500  1.0
  O  O13  1  0.802  0.941  0.000  1.0
  F  F14  1  0.301  0.047  0.830  1.0
  F  F15  1  0.301  0.047  0.170  1.0
  F  F16  1  0.801  0.953  0.670  1.0
  F  F17  1  0.801  0.953  0.330  1.0
[/CIF]
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