The material described by Cs3V2O2F7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent O(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and four equivalent F(1) atoms to form distorted corner-sharing CsO2F10 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to three equivalent O(1), one F(2), two equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms. O(1) is bonded in a single-bond geometry to one Cs(1), three equivalent Cs(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one V(1) atom. In the second F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one V(1) atom. In the third F site, F(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent V(1) atoms. In the fourth F site, F(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3V2O2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.328
_cell_length_b   6.328
_cell_length_c   14.765
_cell_angle_alpha   89.700
_cell_angle_beta   89.700
_cell_angle_gamma   120.178
_symmetry_Int_Tables_number   1
_cell_volume   511.034
_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  0.669  0.331  0.250  1.0
  Cs  Cs1  1  0.331  0.669  0.750  1.0
  Cs  Cs2  1  0.666  0.334  0.933  1.0
  Cs  Cs3  1  0.334  0.666  0.067  1.0
  Cs  Cs4  1  0.334  0.666  0.433  1.0
  Cs  Cs5  1  0.666  0.334  0.567  1.0
  V  V6  1  0.983  0.972  0.149  1.0
  V  V7  1  0.017  0.028  0.851  1.0
  V  V8  1  0.972  0.983  0.649  1.0
  V  V9  1  0.028  0.017  0.351  1.0
  O  O10  1  0.283  0.139  0.407  1.0
  O  O11  1  0.717  0.861  0.593  1.0
  O  O12  1  0.139  0.283  0.907  1.0
  O  O13  1  0.861  0.717  0.093  1.0
  F  F14  1  0.266  0.128  0.754  1.0
  F  F15  1  0.872  0.734  0.746  1.0
  F  F16  1  0.869  0.131  0.750  1.0
  F  F17  1  0.734  0.872  0.246  1.0
  F  F18  1  0.128  0.266  0.254  1.0
  F  F19  1  0.131  0.869  0.250  1.0
  F  F20  1  0.838  0.704  0.403  1.0
  F  F21  1  0.843  0.138  0.406  1.0
  F  F22  1  0.162  0.296  0.597  1.0
  F  F23  1  0.157  0.862  0.594  1.0
  F  F24  1  0.704  0.838  0.903  1.0
  F  F25  1  0.138  0.843  0.906  1.0
  F  F26  1  0.296  0.162  0.097  1.0
  F  F27  1  0.862  0.157  0.094  1.0
[/CIF]
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The material described by Cs3V2O2F7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent O(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and four equivalent F(1) atoms to form distorted corner-sharing CsO2F10 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to three equivalent O(1), one F(2), two equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms. O(1) is bonded in a single-bond geometry to one Cs(1), three equivalent Cs(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one V(1) atom. In the second F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one V(1) atom. In the third F site, F(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent V(1) atoms. In the fourth F site, F(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3V2O2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.328
_cell_length_b   6.328
_cell_length_c   14.765
_cell_angle_alpha   89.700
_cell_angle_beta   89.700
_cell_angle_gamma   120.178
_symmetry_Int_Tables_number   1
_cell_volume   511.034
_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  0.669  0.331  0.250  1.0
  Cs  Cs1  1  0.331  0.669  0.750  1.0
  Cs  Cs2  1  0.666  0.334  0.933  1.0
  Cs  Cs3  1  0.334  0.666  0.067  1.0
  Cs  Cs4  1  0.334  0.666  0.433  1.0
  Cs  Cs5  1  0.666  0.334  0.567  1.0
  V  V6  1  0.983  0.972  0.149  1.0
  V  V7  1  0.017  0.028  0.851  1.0
  V  V8  1  0.972  0.983  0.649  1.0
  V  V9  1  0.028  0.017  0.351  1.0
  O  O10  1  0.283  0.139  0.407  1.0
  O  O11  1  0.717  0.861  0.593  1.0
  O  O12  1  0.139  0.283  0.907  1.0
  O  O13  1  0.861  0.717  0.093  1.0
  F  F14  1  0.266  0.128  0.754  1.0
  F  F15  1  0.872  0.734  0.746  1.0
  F  F16  1  0.869  0.131  0.750  1.0
  F  F17  1  0.734  0.872  0.246  1.0
  F  F18  1  0.128  0.266  0.254  1.0
  F  F19  1  0.131  0.869  0.250  1.0
  F  F20  1  0.838  0.704  0.403  1.0
  F  F21  1  0.843  0.138  0.406  1.0
  F  F22  1  0.162  0.296  0.597  1.0
  F  F23  1  0.157  0.862  0.594  1.0
  F  F24  1  0.704  0.838  0.903  1.0
  F  F25  1  0.138  0.843  0.906  1.0
  F  F26  1  0.296  0.162  0.097  1.0
  F  F27  1  0.862  0.157  0.094  1.0
[/CIF]
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