The material structure described by Ca3Hg2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent Hg(1) atoms. In the second Ca site, Ca(2) is bonded to six equivalent Hg(1) atoms to form a mixture of distorted corner, edge, and face-sharing CaHg6 pentagonal pyramids. Hg(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1) and six equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca3Hg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.165
_cell_length_b   8.533
_cell_length_c   8.533
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.265
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.500  0.156  0.656  1.0
  Ca  Ca3  1  0.500  0.344  0.156  1.0
  Ca  Ca4  1  0.500  0.656  0.844  1.0
  Ca  Ca5  1  0.500  0.844  0.344  1.0
  Hg  Hg6  1  0.000  0.359  0.859  1.0
  Hg  Hg7  1  0.000  0.141  0.359  1.0
  Hg  Hg8  1  0.000  0.859  0.641  1.0
  Hg  Hg9  1  0.000  0.641  0.141  1.0
[/CIF]
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The material structure described by Ca3Hg2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent Hg(1) atoms. In the second Ca site, Ca(2) is bonded to six equivalent Hg(1) atoms to form a mixture of distorted corner, edge, and face-sharing CaHg6 pentagonal pyramids. Hg(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1) and six equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca3Hg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.165
_cell_length_b   8.533
_cell_length_c   8.533
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.265
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.500  0.156  0.656  1.0
  Ca  Ca3  1  0.500  0.344  0.156  1.0
  Ca  Ca4  1  0.500  0.656  0.844  1.0
  Ca  Ca5  1  0.500  0.844  0.344  1.0
  Hg  Hg6  1  0.000  0.359  0.859  1.0
  Hg  Hg7  1  0.000  0.141  0.359  1.0
  Hg  Hg8  1  0.000  0.859  0.641  1.0
  Hg  Hg9  1  0.000  0.641  0.141  1.0
[/CIF]
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