The crystal structure described by Cs2CaF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent F(1) and five equivalent F(2) atoms. Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded to five equivalent Cs(1) and one Ca(1) atom to form a mixture of distorted corner and edge-sharing FCs5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second F site, F(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Cs2CaF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.499
_cell_length_b   4.499
_cell_length_c   8.069
_cell_angle_alpha   106.179
_cell_angle_beta   106.179
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   150.086
_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  0.649  0.649  0.299  1.0
  Cs  Cs1  1  0.351  0.351  0.701  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.500  0.000  0.000  1.0
  F  F4  1  0.000  0.500  0.000  1.0
  F  F5  1  0.848  0.848  0.696  1.0
  F  F6  1  0.152  0.152  0.304  1.0
[/CIF]
.
The crystal structure described by Cs2CaF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent F(1) and five equivalent F(2) atoms. Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded to five equivalent Cs(1) and one Ca(1) atom to form a mixture of distorted corner and edge-sharing FCs5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second F site, F(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Cs2CaF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.499
_cell_length_b   4.499
_cell_length_c   8.069
_cell_angle_alpha   106.179
_cell_angle_beta   106.179
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   150.086
_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  0.649  0.649  0.299  1.0
  Cs  Cs1  1  0.351  0.351  0.701  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.500  0.000  0.000  1.0
  F  F4  1  0.000  0.500  0.000  1.0
  F  F5  1  0.848  0.848  0.696  1.0
  F  F6  1  0.152  0.152  0.304  1.0
[/CIF]
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