The compound described by Cs3SiF7 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), two equivalent F(3), and six equivalent F(1) atoms. In the second Cs site, Cs(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with four equivalent Si(1)F6 octahedra and corners with six equivalent Cs(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. Si(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form SiF6 octahedra that share corners with four equivalent Cs(2)F6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Si(1) atom. In the second F site, F(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Cs3SiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.254
_cell_length_b   8.254
_cell_length_c   6.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.960
_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  0.194  0.694  0.500  1.0
  Cs  Cs1  1  0.694  0.806  0.500  1.0
  Cs  Cs2  1  0.306  0.194  0.500  1.0
  Cs  Cs3  1  0.806  0.306  0.500  1.0
  Cs  Cs4  1  0.500  0.500  0.000  1.0
  Cs  Cs5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.500  0.000  1.0
  Si  Si7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.397  0.897  0.804  1.0
  F  F9  1  0.603  0.103  0.804  1.0
  F  F10  1  0.103  0.397  0.804  1.0
  F  F11  1  0.897  0.603  0.804  1.0
  F  F12  1  0.397  0.897  0.196  1.0
  F  F13  1  0.897  0.603  0.196  1.0
  F  F14  1  0.103  0.397  0.196  1.0
  F  F15  1  0.603  0.103  0.196  1.0
  F  F16  1  0.000  0.000  0.500  1.0
  F  F17  1  0.500  0.500  0.500  1.0
  F  F18  1  0.854  0.354  0.000  1.0
  F  F19  1  0.354  0.146  0.000  1.0
  F  F20  1  0.646  0.854  0.000  1.0
  F  F21  1  0.146  0.646  0.000  1.0
[/CIF]
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The compound described by Cs3SiF7 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), two equivalent F(3), and six equivalent F(1) atoms. In the second Cs site, Cs(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with four equivalent Si(1)F6 octahedra and corners with six equivalent Cs(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. Si(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form SiF6 octahedra that share corners with four equivalent Cs(2)F6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Si(1) atom. In the second F site, F(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Cs3SiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.254
_cell_length_b   8.254
_cell_length_c   6.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.960
_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  0.194  0.694  0.500  1.0
  Cs  Cs1  1  0.694  0.806  0.500  1.0
  Cs  Cs2  1  0.306  0.194  0.500  1.0
  Cs  Cs3  1  0.806  0.306  0.500  1.0
  Cs  Cs4  1  0.500  0.500  0.000  1.0
  Cs  Cs5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.500  0.000  1.0
  Si  Si7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.397  0.897  0.804  1.0
  F  F9  1  0.603  0.103  0.804  1.0
  F  F10  1  0.103  0.397  0.804  1.0
  F  F11  1  0.897  0.603  0.804  1.0
  F  F12  1  0.397  0.897  0.196  1.0
  F  F13  1  0.897  0.603  0.196  1.0
  F  F14  1  0.103  0.397  0.196  1.0
  F  F15  1  0.603  0.103  0.196  1.0
  F  F16  1  0.000  0.000  0.500  1.0
  F  F17  1  0.500  0.500  0.500  1.0
  F  F18  1  0.854  0.354  0.000  1.0
  F  F19  1  0.354  0.146  0.000  1.0
  F  F20  1  0.646  0.854  0.000  1.0
  F  F21  1  0.146  0.646  0.000  1.0
[/CIF]
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