The material described by CsAlF4 crystallizes in the hexagonal P-62m space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(3) and eight equivalent F(2) atoms. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 5-27°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Al(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.436
_cell_length_b   9.436
_cell_length_c   3.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   285.831
_cell_formula_units_Z   3
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  0.570  0.500  1.0
  Cs  Cs1  1  0.430  0.430  0.500  1.0
  Cs  Cs2  1  0.570  0.000  0.500  1.0
  Al  Al3  1  0.218  0.000  0.000  1.0
  Al  Al4  1  0.782  0.782  0.000  1.0
  Al  Al5  1  0.000  0.218  0.000  1.0
  F  F6  1  0.210  0.000  0.500  1.0
  F  F7  1  0.000  0.210  0.500  1.0
  F  F8  1  0.423  0.158  0.000  1.0
  F  F9  1  0.000  0.845  0.000  1.0
  F  F10  1  0.845  0.000  0.000  1.0
  F  F11  1  0.158  0.423  0.000  1.0
  F  F12  1  0.735  0.577  0.000  1.0
  F  F13  1  0.842  0.265  0.000  1.0
  F  F14  1  0.790  0.790  0.500  1.0
  F  F15  1  0.577  0.735  0.000  1.0
  F  F16  1  0.265  0.842  0.000  1.0
  F  F17  1  0.155  0.155  0.000  1.0
[/CIF]
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The material described by CsAlF4 crystallizes in the hexagonal P-62m space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(3) and eight equivalent F(2) atoms. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 5-27°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Al(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.436
_cell_length_b   9.436
_cell_length_c   3.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   285.831
_cell_formula_units_Z   3
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  0.570  0.500  1.0
  Cs  Cs1  1  0.430  0.430  0.500  1.0
  Cs  Cs2  1  0.570  0.000  0.500  1.0
  Al  Al3  1  0.218  0.000  0.000  1.0
  Al  Al4  1  0.782  0.782  0.000  1.0
  Al  Al5  1  0.000  0.218  0.000  1.0
  F  F6  1  0.210  0.000  0.500  1.0
  F  F7  1  0.000  0.210  0.500  1.0
  F  F8  1  0.423  0.158  0.000  1.0
  F  F9  1  0.000  0.845  0.000  1.0
  F  F10  1  0.845  0.000  0.000  1.0
  F  F11  1  0.158  0.423  0.000  1.0
  F  F12  1  0.735  0.577  0.000  1.0
  F  F13  1  0.842  0.265  0.000  1.0
  F  F14  1  0.790  0.790  0.500  1.0
  F  F15  1  0.577  0.735  0.000  1.0
  F  F16  1  0.265  0.842  0.000  1.0
  F  F17  1  0.155  0.155  0.000  1.0
[/CIF]
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