The compound described by Cs2VF6 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one F(1), two equivalent F(2), and eight equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one F(2), two equivalent F(1), and eight equivalent F(3) atoms. V(1) is bonded in an octahedral geometry to one F(1), one F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one V(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Cs2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.180
_cell_length_b   7.238
_cell_length_c   7.929
_cell_angle_alpha   90.000
_cell_angle_beta   112.935
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.601
_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
  Cs  Cs0  1  0.954  0.750  0.907  1.0
  Cs  Cs1  1  0.046  0.250  0.093  1.0
  Cs  Cs2  1  0.272  0.750  0.543  1.0
  Cs  Cs3  1  0.728  0.250  0.457  1.0
  V  V4  1  0.615  0.750  0.230  1.0
  V  V5  1  0.385  0.250  0.770  1.0
  F  F6  1  0.741  0.750  0.483  1.0
  F  F7  1  0.259  0.250  0.517  1.0
  F  F8  1  0.492  0.750  0.985  1.0
  F  F9  1  0.508  0.250  0.015  1.0
  F  F10  1  0.838  0.570  0.237  1.0
  F  F11  1  0.601  0.430  0.763  1.0
  F  F12  1  0.601  0.070  0.763  1.0
  F  F13  1  0.838  0.930  0.237  1.0
  F  F14  1  0.399  0.570  0.237  1.0
  F  F15  1  0.162  0.430  0.763  1.0
  F  F16  1  0.399  0.930  0.237  1.0
  F  F17  1  0.162  0.070  0.763  1.0
[/CIF]
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The compound described by Cs2VF6 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one F(1), two equivalent F(2), and eight equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one F(2), two equivalent F(1), and eight equivalent F(3) atoms. V(1) is bonded in an octahedral geometry to one F(1), one F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one V(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Cs2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.180
_cell_length_b   7.238
_cell_length_c   7.929
_cell_angle_alpha   90.000
_cell_angle_beta   112.935
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.601
_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
  Cs  Cs0  1  0.954  0.750  0.907  1.0
  Cs  Cs1  1  0.046  0.250  0.093  1.0
  Cs  Cs2  1  0.272  0.750  0.543  1.0
  Cs  Cs3  1  0.728  0.250  0.457  1.0
  V  V4  1  0.615  0.750  0.230  1.0
  V  V5  1  0.385  0.250  0.770  1.0
  F  F6  1  0.741  0.750  0.483  1.0
  F  F7  1  0.259  0.250  0.517  1.0
  F  F8  1  0.492  0.750  0.985  1.0
  F  F9  1  0.508  0.250  0.015  1.0
  F  F10  1  0.838  0.570  0.237  1.0
  F  F11  1  0.601  0.430  0.763  1.0
  F  F12  1  0.601  0.070  0.763  1.0
  F  F13  1  0.838  0.930  0.237  1.0
  F  F14  1  0.399  0.570  0.237  1.0
  F  F15  1  0.162  0.430  0.763  1.0
  F  F16  1  0.399  0.930  0.237  1.0
  F  F17  1  0.162  0.070  0.763  1.0
[/CIF]
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