The material structure described by Ca3SnF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Ca site, Ca(2) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the third Ca site, Ca(3) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form a mixture of corner and edge-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Sn(1) is bonded in a linear geometry to two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(3) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Sn(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ca(2) and two equivalent Ca(3) atoms. is represented by the CIF card [CIF]
data_Ca3SnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.272
_cell_length_b   8.875
_cell_length_c   7.663
_cell_angle_alpha   59.910
_cell_angle_beta   154.286
_cell_angle_gamma   128.225
_symmetry_Int_Tables_number   1
_cell_volume   189.136
_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
  Ca  Ca0  1  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.693  0.185  0.981  1.0
  F  F5  1  0.307  0.815  0.019  1.0
  F  F6  1  0.188  0.194  0.804  1.0
  F  F7  1  0.812  0.806  0.196  1.0
  F  F8  1  0.515  0.544  0.684  1.0
  F  F9  1  0.485  0.456  0.316  1.0
[/CIF]
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The material structure described by Ca3SnF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Ca site, Ca(2) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the third Ca site, Ca(3) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form a mixture of corner and edge-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Sn(1) is bonded in a linear geometry to two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(3) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Sn(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ca(2) and two equivalent Ca(3) atoms. is represented by the CIF card [CIF]
data_Ca3SnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.272
_cell_length_b   8.875
_cell_length_c   7.663
_cell_angle_alpha   59.910
_cell_angle_beta   154.286
_cell_angle_gamma   128.225
_symmetry_Int_Tables_number   1
_cell_volume   189.136
_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
  Ca  Ca0  1  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.693  0.185  0.981  1.0
  F  F5  1  0.307  0.815  0.019  1.0
  F  F6  1  0.188  0.194  0.804  1.0
  F  F7  1  0.812  0.806  0.196  1.0
  F  F8  1  0.515  0.544  0.684  1.0
  F  F9  1  0.485  0.456  0.316  1.0
[/CIF]
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