The material described by Hg2S(NiF3)2 crystallizes in the cubic Fd-3m space group. The structure consists of one Hg2S framework and one NiF3 framework. In the Hg2S framework, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to four equivalent Hg(1) atoms to form corner-sharing SHg4 tetrahedra. In the NiF3 framework, Ni(1) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. F(1) is bonded in a bent 150 degrees geometry to two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ni2Hg2SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.687
_cell_length_b   7.687
_cell_length_c   7.687
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   321.151
_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
  Ni  Ni0  1  0.125  0.625  0.625  1.0
  Ni  Ni1  1  0.625  0.125  0.625  1.0
  Ni  Ni2  1  0.625  0.625  0.125  1.0
  Ni  Ni3  1  0.625  0.625  0.625  1.0
  Hg  Hg4  1  0.625  0.125  0.125  1.0
  Hg  Hg5  1  0.125  0.125  0.625  1.0
  Hg  Hg6  1  0.125  0.125  0.125  1.0
  Hg  Hg7  1  0.125  0.625  0.125  1.0
  S  S8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.250  0.250  0.250  1.0
  F  F10  1  0.944  0.556  0.556  1.0
  F  F11  1  0.694  0.694  0.306  1.0
  F  F12  1  0.556  0.556  0.944  1.0
  F  F13  1  0.306  0.694  0.306  1.0
  F  F14  1  0.694  0.306  0.694  1.0
  F  F15  1  0.944  0.944  0.556  1.0
  F  F16  1  0.306  0.306  0.694  1.0
  F  F17  1  0.556  0.944  0.944  1.0
  F  F18  1  0.306  0.694  0.694  1.0
  F  F19  1  0.944  0.556  0.944  1.0
  F  F20  1  0.694  0.306  0.306  1.0
  F  F21  1  0.556  0.944  0.556  1.0
[/CIF]
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The material described by Hg2S(NiF3)2 crystallizes in the cubic Fd-3m space group. The structure consists of one Hg2S framework and one NiF3 framework. In the Hg2S framework, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to four equivalent Hg(1) atoms to form corner-sharing SHg4 tetrahedra. In the NiF3 framework, Ni(1) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. F(1) is bonded in a bent 150 degrees geometry to two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ni2Hg2SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.687
_cell_length_b   7.687
_cell_length_c   7.687
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   321.151
_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
  Ni  Ni0  1  0.125  0.625  0.625  1.0
  Ni  Ni1  1  0.625  0.125  0.625  1.0
  Ni  Ni2  1  0.625  0.625  0.125  1.0
  Ni  Ni3  1  0.625  0.625  0.625  1.0
  Hg  Hg4  1  0.625  0.125  0.125  1.0
  Hg  Hg5  1  0.125  0.125  0.625  1.0
  Hg  Hg6  1  0.125  0.125  0.125  1.0
  Hg  Hg7  1  0.125  0.625  0.125  1.0
  S  S8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.250  0.250  0.250  1.0
  F  F10  1  0.944  0.556  0.556  1.0
  F  F11  1  0.694  0.694  0.306  1.0
  F  F12  1  0.556  0.556  0.944  1.0
  F  F13  1  0.306  0.694  0.306  1.0
  F  F14  1  0.694  0.306  0.694  1.0
  F  F15  1  0.944  0.944  0.556  1.0
  F  F16  1  0.306  0.306  0.694  1.0
  F  F17  1  0.556  0.944  0.944  1.0
  F  F18  1  0.306  0.694  0.694  1.0
  F  F19  1  0.944  0.556  0.944  1.0
  F  F20  1  0.694  0.306  0.306  1.0
  F  F21  1  0.556  0.944  0.556  1.0
[/CIF]
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