The material structure described by CsAs4F13 crystallizes in the tetragonal I-4 space group. Cs(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(4) atoms. As(1) is bonded in a 3-coordinate geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Cs(1) and one As(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Cs(1) and one As(1) atom. In the third F site, F(3) is bonded in a tetrahedral geometry to four equivalent As(1) atoms. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1) and one As(1) atom. is represented by the CIF file [CIF]
data_CsAs4F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.719
_cell_length_b   7.445
_cell_length_c   7.445
_cell_angle_alpha   78.252
_cell_angle_beta   63.178
_cell_angle_gamma   63.178
_symmetry_Int_Tables_number   1
_cell_volume   296.628
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  As  As1  1  0.209  0.292  0.319  1.0
  As  As2  1  0.472  0.319  0.708  1.0
  As  As3  1  0.498  0.681  0.292  1.0
  As  As4  1  0.820  0.708  0.681  1.0
  F  F5  1  0.002  0.271  0.566  1.0
  F  F6  1  0.431  0.566  0.729  1.0
  F  F7  1  0.726  0.434  0.271  1.0
  F  F8  1  0.840  0.729  0.434  1.0
  F  F9  1  0.471  0.125  0.358  1.0
  F  F10  1  0.250  0.500  0.500  1.0
  F  F11  1  0.527  0.916  0.757  1.0
  F  F12  1  0.716  0.757  0.084  1.0
  F  F13  1  0.558  0.243  0.916  1.0
  F  F14  1  0.200  0.084  0.243  1.0
  F  F15  1  0.954  0.875  0.642  1.0
  F  F16  1  0.404  0.642  0.125  1.0
  F  F17  1  0.171  0.358  0.875  1.0
[/CIF]
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The material structure described by CsAs4F13 crystallizes in the tetragonal I-4 space group. Cs(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(4) atoms. As(1) is bonded in a 3-coordinate geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Cs(1) and one As(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Cs(1) and one As(1) atom. In the third F site, F(3) is bonded in a tetrahedral geometry to four equivalent As(1) atoms. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1) and one As(1) atom. is represented by the CIF file [CIF]
data_CsAs4F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.719
_cell_length_b   7.445
_cell_length_c   7.445
_cell_angle_alpha   78.252
_cell_angle_beta   63.178
_cell_angle_gamma   63.178
_symmetry_Int_Tables_number   1
_cell_volume   296.628
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  As  As1  1  0.209  0.292  0.319  1.0
  As  As2  1  0.472  0.319  0.708  1.0
  As  As3  1  0.498  0.681  0.292  1.0
  As  As4  1  0.820  0.708  0.681  1.0
  F  F5  1  0.002  0.271  0.566  1.0
  F  F6  1  0.431  0.566  0.729  1.0
  F  F7  1  0.726  0.434  0.271  1.0
  F  F8  1  0.840  0.729  0.434  1.0
  F  F9  1  0.471  0.125  0.358  1.0
  F  F10  1  0.250  0.500  0.500  1.0
  F  F11  1  0.527  0.916  0.757  1.0
  F  F12  1  0.716  0.757  0.084  1.0
  F  F13  1  0.558  0.243  0.916  1.0
  F  F14  1  0.200  0.084  0.243  1.0
  F  F15  1  0.954  0.875  0.642  1.0
  F  F16  1  0.404  0.642  0.125  1.0
  F  F17  1  0.171  0.358  0.875  1.0
[/CIF]
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