The material structure described by Cs2HgF4 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(2) and five equivalent F(1) atoms. Hg(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form FCs4Hg2 octahedra that share corners with two equivalent F(2)Cs4Hg2 octahedra, corners with twelve equivalent F(1)Cs5Hg octahedra, edges with two equivalent F(2)Cs4Hg2 octahedra, faces with four equivalent F(2)Cs4Hg2 octahedra, and faces with four equivalent F(1)Cs5Hg octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second F site, F(1) is bonded to five equivalent Cs(1) and one Hg(1) atom to form distorted FCs5Hg octahedra that share corners with five equivalent F(1)Cs5Hg octahedra, corners with twelve equivalent F(2)Cs4Hg2 octahedra, edges with eight equivalent F(1)Cs5Hg octahedra, and faces with four equivalent F(2)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the CIF card [CIF]
data_Cs2HgF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.652
_cell_length_b   4.652
_cell_length_c   7.960
_cell_angle_alpha   106.990
_cell_angle_beta   106.990
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.851
_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  0.357  0.357  0.713  1.0
  Cs  Cs1  1  0.643  0.643  0.287  1.0
  Hg  Hg2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.155  0.155  0.311  1.0
  F  F4  1  0.845  0.845  0.689  1.0
  F  F5  1  0.500  0.000  0.000  1.0
  F  F6  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Cs2HgF4 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(2) and five equivalent F(1) atoms. Hg(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form FCs4Hg2 octahedra that share corners with two equivalent F(2)Cs4Hg2 octahedra, corners with twelve equivalent F(1)Cs5Hg octahedra, edges with two equivalent F(2)Cs4Hg2 octahedra, faces with four equivalent F(2)Cs4Hg2 octahedra, and faces with four equivalent F(1)Cs5Hg octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second F site, F(1) is bonded to five equivalent Cs(1) and one Hg(1) atom to form distorted FCs5Hg octahedra that share corners with five equivalent F(1)Cs5Hg octahedra, corners with twelve equivalent F(2)Cs4Hg2 octahedra, edges with eight equivalent F(1)Cs5Hg octahedra, and faces with four equivalent F(2)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the CIF card [CIF]
data_Cs2HgF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.652
_cell_length_b   4.652
_cell_length_c   7.960
_cell_angle_alpha   106.990
_cell_angle_beta   106.990
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.851
_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  0.357  0.357  0.713  1.0
  Cs  Cs1  1  0.643  0.643  0.287  1.0
  Hg  Hg2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.155  0.155  0.311  1.0
  F  F4  1  0.845  0.845  0.689  1.0
  F  F5  1  0.500  0.000  0.000  1.0
  F  F6  1  0.000  0.500  0.000  1.0
[/CIF]
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