The material described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), 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 44-55°. In the second V site, V(2) is bonded to two equivalent O(1), 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 42-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) 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   4.611
_cell_length_b   8.877
_cell_length_c   4.615
_cell_angle_alpha   91.312
_cell_angle_beta   89.998
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   188.839
_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  1.000  0.000  0.001  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.512  0.846  0.459  1.0
  V  V3  1  0.988  0.346  0.958  1.0
  V  V4  1  0.013  0.654  0.041  1.0
  V  V5  1  0.487  0.154  0.542  1.0
  O  O6  1  0.800  0.499  0.208  1.0
  O  O7  1  0.300  0.001  0.293  1.0
  O  O8  1  0.700  0.999  0.708  1.0
  O  O9  1  0.200  0.501  0.792  1.0
  O  O10  1  0.812  0.830  0.194  1.0
  O  O11  1  0.313  0.670  0.306  1.0
  O  O12  1  0.688  0.330  0.693  1.0
  O  O13  1  0.187  0.170  0.807  1.0
  F  F14  1  0.790  0.171  0.202  1.0
  F  F15  1  0.291  0.329  0.298  1.0
  F  F16  1  0.710  0.671  0.702  1.0
  F  F17  1  0.209  0.829  0.798  1.0
[/CIF]
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The material described by V3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), 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 44-55°. In the second V site, V(2) is bonded to two equivalent O(1), 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 42-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) 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   4.611
_cell_length_b   8.877
_cell_length_c   4.615
_cell_angle_alpha   91.312
_cell_angle_beta   89.998
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   188.839
_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  1.000  0.000  0.001  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.512  0.846  0.459  1.0
  V  V3  1  0.988  0.346  0.958  1.0
  V  V4  1  0.013  0.654  0.041  1.0
  V  V5  1  0.487  0.154  0.542  1.0
  O  O6  1  0.800  0.499  0.208  1.0
  O  O7  1  0.300  0.001  0.293  1.0
  O  O8  1  0.700  0.999  0.708  1.0
  O  O9  1  0.200  0.501  0.792  1.0
  O  O10  1  0.812  0.830  0.194  1.0
  O  O11  1  0.313  0.670  0.306  1.0
  O  O12  1  0.688  0.330  0.693  1.0
  O  O13  1  0.187  0.170  0.807  1.0
  F  F14  1  0.790  0.171  0.202  1.0
  F  F15  1  0.291  0.329  0.298  1.0
  F  F16  1  0.710  0.671  0.702  1.0
  F  F17  1  0.209  0.829  0.798  1.0
[/CIF]
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