The material structure described by CsBF4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 12-coordinate geometry to three equivalent F(2), three equivalent F(3), and six equivalent F(1) atoms. B(1) is bonded in a tetrahedral geometry to one F(2), one F(3), and two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.704
_cell_length_b   7.593
_cell_length_c   9.674
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.010
_cell_formula_units_Z   4
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  0.250  0.840  0.691  1.0
  Cs  Cs1  1  0.750  0.160  0.309  1.0
  Cs  Cs2  1  0.750  0.340  0.808  1.0
  Cs  Cs3  1  0.250  0.660  0.192  1.0
  B  B4  1  0.250  0.199  0.052  1.0
  B  B5  1  0.250  0.301  0.552  1.0
  B  B6  1  0.750  0.699  0.448  1.0
  B  B7  1  0.750  0.801  0.948  1.0
  F  F8  1  0.549  0.805  0.428  1.0
  F  F9  1  0.951  0.695  0.928  1.0
  F  F10  1  0.451  0.305  0.072  1.0
  F  F11  1  0.049  0.195  0.572  1.0
  F  F12  1  0.250  0.368  0.418  1.0
  F  F13  1  0.750  0.632  0.582  1.0
  F  F14  1  0.750  0.868  0.082  1.0
  F  F15  1  0.250  0.132  0.918  1.0
  F  F16  1  0.250  0.063  0.151  1.0
  F  F17  1  0.750  0.937  0.849  1.0
  F  F18  1  0.750  0.563  0.349  1.0
  F  F19  1  0.250  0.437  0.651  1.0
  F  F20  1  0.049  0.305  0.072  1.0
  F  F21  1  0.549  0.695  0.928  1.0
  F  F22  1  0.951  0.805  0.428  1.0
  F  F23  1  0.451  0.195  0.572  1.0
[/CIF]
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The material structure described by CsBF4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 12-coordinate geometry to three equivalent F(2), three equivalent F(3), and six equivalent F(1) atoms. B(1) is bonded in a tetrahedral geometry to one F(2), one F(3), and two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.704
_cell_length_b   7.593
_cell_length_c   9.674
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.010
_cell_formula_units_Z   4
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  0.250  0.840  0.691  1.0
  Cs  Cs1  1  0.750  0.160  0.309  1.0
  Cs  Cs2  1  0.750  0.340  0.808  1.0
  Cs  Cs3  1  0.250  0.660  0.192  1.0
  B  B4  1  0.250  0.199  0.052  1.0
  B  B5  1  0.250  0.301  0.552  1.0
  B  B6  1  0.750  0.699  0.448  1.0
  B  B7  1  0.750  0.801  0.948  1.0
  F  F8  1  0.549  0.805  0.428  1.0
  F  F9  1  0.951  0.695  0.928  1.0
  F  F10  1  0.451  0.305  0.072  1.0
  F  F11  1  0.049  0.195  0.572  1.0
  F  F12  1  0.250  0.368  0.418  1.0
  F  F13  1  0.750  0.632  0.582  1.0
  F  F14  1  0.750  0.868  0.082  1.0
  F  F15  1  0.250  0.132  0.918  1.0
  F  F16  1  0.250  0.063  0.151  1.0
  F  F17  1  0.750  0.937  0.849  1.0
  F  F18  1  0.750  0.563  0.349  1.0
  F  F19  1  0.250  0.437  0.651  1.0
  F  F20  1  0.049  0.305  0.072  1.0
  F  F21  1  0.549  0.695  0.928  1.0
  F  F22  1  0.951  0.805  0.428  1.0
  F  F23  1  0.451  0.195  0.572  1.0
[/CIF]
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