The compound described by CaVF4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one V(1) atom. In the second F site, F(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form a mixture of corner and edge-sharing FCa2V2 tetrahedra. is represented by the CIF card [CIF]
data_CaVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.519
_cell_length_b   6.519
_cell_length_c   5.472
_cell_angle_alpha   69.240
_cell_angle_beta   69.240
_cell_angle_gamma   49.034
_symmetry_Int_Tables_number   1
_cell_volume   161.726
_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
  Ca  Ca0  1  0.251  0.749  0.750  1.0
  Ca  Ca1  1  0.749  0.251  0.250  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.449  0.337  0.023  1.0
  F  F5  1  0.177  0.112  0.358  1.0
  F  F6  1  0.551  0.663  0.977  1.0
  F  F7  1  0.112  0.177  0.858  1.0
  F  F8  1  0.823  0.888  0.642  1.0
  F  F9  1  0.337  0.449  0.523  1.0
  F  F10  1  0.888  0.823  0.142  1.0
  F  F11  1  0.663  0.551  0.477  1.0
[/CIF]
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The compound described by CaVF4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one V(1) atom. In the second F site, F(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form a mixture of corner and edge-sharing FCa2V2 tetrahedra. is represented by the CIF card [CIF]
data_CaVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.519
_cell_length_b   6.519
_cell_length_c   5.472
_cell_angle_alpha   69.240
_cell_angle_beta   69.240
_cell_angle_gamma   49.034
_symmetry_Int_Tables_number   1
_cell_volume   161.726
_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
  Ca  Ca0  1  0.251  0.749  0.750  1.0
  Ca  Ca1  1  0.749  0.251  0.250  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.449  0.337  0.023  1.0
  F  F5  1  0.177  0.112  0.358  1.0
  F  F6  1  0.551  0.663  0.977  1.0
  F  F7  1  0.112  0.177  0.858  1.0
  F  F8  1  0.823  0.888  0.642  1.0
  F  F9  1  0.337  0.449  0.523  1.0
  F  F10  1  0.888  0.823  0.142  1.0
  F  F11  1  0.663  0.551  0.477  1.0
[/CIF]
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