The material described by Cs3CdH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a linear geometry to two equivalent H(1) atoms. Cd(1) is bonded in a tetrahedral geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Cd(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3CdH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.690
_cell_length_b   8.690
_cell_length_c   8.690
_cell_angle_alpha   122.171
_cell_angle_beta   122.171
_cell_angle_gamma   86.279
_symmetry_Int_Tables_number   1
_cell_volume   447.765
_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
  Cs  Cs0  1  0.819  0.319  0.139  1.0
  Cs  Cs1  1  0.681  0.819  0.500  1.0
  Cs  Cs2  1  0.319  0.181  0.500  1.0
  Cs  Cs3  1  0.181  0.681  0.861  1.0
  Cs  Cs4  1  0.250  0.250  0.000  1.0
  Cs  Cs5  1  0.750  0.750  0.000  1.0
  Cd  Cd6  1  0.250  0.750  0.500  1.0
  Cd  Cd7  1  0.750  0.250  0.500  1.0
  H  H8  1  0.000  0.000  0.000  1.0
  H  H9  1  0.500  0.500  0.000  1.0
  H  H10  1  0.286  0.539  0.500  1.0
  H  H11  1  0.039  0.786  0.500  1.0
  H  H12  1  0.786  0.286  0.747  1.0
  H  H13  1  0.539  0.039  0.253  1.0
  H  H14  1  0.461  0.961  0.747  1.0
  H  H15  1  0.214  0.714  0.253  1.0
  H  H16  1  0.961  0.214  0.500  1.0
  H  H17  1  0.714  0.461  0.500  1.0
[/CIF]
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The material described by Cs3CdH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a linear geometry to two equivalent H(1) atoms. Cd(1) is bonded in a tetrahedral geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Cd(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3CdH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.690
_cell_length_b   8.690
_cell_length_c   8.690
_cell_angle_alpha   122.171
_cell_angle_beta   122.171
_cell_angle_gamma   86.279
_symmetry_Int_Tables_number   1
_cell_volume   447.765
_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
  Cs  Cs0  1  0.819  0.319  0.139  1.0
  Cs  Cs1  1  0.681  0.819  0.500  1.0
  Cs  Cs2  1  0.319  0.181  0.500  1.0
  Cs  Cs3  1  0.181  0.681  0.861  1.0
  Cs  Cs4  1  0.250  0.250  0.000  1.0
  Cs  Cs5  1  0.750  0.750  0.000  1.0
  Cd  Cd6  1  0.250  0.750  0.500  1.0
  Cd  Cd7  1  0.750  0.250  0.500  1.0
  H  H8  1  0.000  0.000  0.000  1.0
  H  H9  1  0.500  0.500  0.000  1.0
  H  H10  1  0.286  0.539  0.500  1.0
  H  H11  1  0.039  0.786  0.500  1.0
  H  H12  1  0.786  0.286  0.747  1.0
  H  H13  1  0.539  0.039  0.253  1.0
  H  H14  1  0.461  0.961  0.747  1.0
  H  H15  1  0.214  0.714  0.253  1.0
  H  H16  1  0.961  0.214  0.500  1.0
  H  H17  1  0.714  0.461  0.500  1.0
[/CIF]
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