The compound described by Rb2Cd3Se4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(2), and four equivalent Se(1) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing CdSe4 tetrahedra. In the second Cd site, Cd(2) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing CdSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in a 6-coordinate geometry to one Rb(1), two equivalent Rb(2), one Cd(2), and two equivalent Cd(1) atoms. In the second Se site, Se(1) is bonded to one Rb(2), two equivalent Rb(1), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing SeRb3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one Cd(2), and two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2Cd3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   11.103
_cell_length_c   14.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1126.459
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.022  0.250  0.538  1.0
  Rb  Rb1  1  0.522  0.750  0.962  1.0
  Rb  Rb2  1  0.978  0.750  0.462  1.0
  Rb  Rb3  1  0.478  0.250  0.038  1.0
  Rb  Rb4  1  0.500  0.500  0.500  1.0
  Rb  Rb5  1  0.000  0.000  0.000  1.0
  Rb  Rb6  1  0.500  0.000  0.500  1.0
  Rb  Rb7  1  0.000  0.500  0.000  1.0
  Cd  Cd8  1  0.815  0.595  0.755  1.0
  Cd  Cd9  1  0.315  0.405  0.745  1.0
  Cd  Cd10  1  0.185  0.095  0.245  1.0
  Cd  Cd11  1  0.685  0.905  0.255  1.0
  Cd  Cd12  1  0.185  0.405  0.245  1.0
  Cd  Cd13  1  0.685  0.595  0.255  1.0
  Cd  Cd14  1  0.815  0.905  0.755  1.0
  Cd  Cd15  1  0.315  0.095  0.745  1.0
  Cd  Cd16  1  0.753  0.250  0.293  1.0
  Cd  Cd17  1  0.253  0.750  0.207  1.0
  Cd  Cd18  1  0.247  0.750  0.707  1.0
  Cd  Cd19  1  0.747  0.250  0.793  1.0
  Se  Se20  1  0.096  0.537  0.638  1.0
  Se  Se21  1  0.596  0.463  0.862  1.0
  Se  Se22  1  0.904  0.037  0.362  1.0
  Se  Se23  1  0.404  0.963  0.138  1.0
  Se  Se24  1  0.904  0.463  0.362  1.0
  Se  Se25  1  0.404  0.537  0.138  1.0
  Se  Se26  1  0.096  0.963  0.638  1.0
  Se  Se27  1  0.596  0.037  0.862  1.0
  Se  Se28  1  0.961  0.250  0.140  1.0
  Se  Se29  1  0.461  0.750  0.360  1.0
  Se  Se30  1  0.039  0.750  0.860  1.0
  Se  Se31  1  0.539  0.250  0.640  1.0
  Se  Se32  1  0.891  0.750  0.153  1.0
  Se  Se33  1  0.609  0.750  0.653  1.0
  Se  Se34  1  0.109  0.250  0.847  1.0
  Se  Se35  1  0.391  0.250  0.347  1.0
[/CIF]
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The compound described by Rb2Cd3Se4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(2), and four equivalent Se(1) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing CdSe4 tetrahedra. In the second Cd site, Cd(2) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing CdSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in a 6-coordinate geometry to one Rb(1), two equivalent Rb(2), one Cd(2), and two equivalent Cd(1) atoms. In the second Se site, Se(1) is bonded to one Rb(2), two equivalent Rb(1), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing SeRb3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one Cd(2), and two equivalent Cd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2Cd3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   11.103
_cell_length_c   14.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1126.459
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.022  0.250  0.538  1.0
  Rb  Rb1  1  0.522  0.750  0.962  1.0
  Rb  Rb2  1  0.978  0.750  0.462  1.0
  Rb  Rb3  1  0.478  0.250  0.038  1.0
  Rb  Rb4  1  0.500  0.500  0.500  1.0
  Rb  Rb5  1  0.000  0.000  0.000  1.0
  Rb  Rb6  1  0.500  0.000  0.500  1.0
  Rb  Rb7  1  0.000  0.500  0.000  1.0
  Cd  Cd8  1  0.815  0.595  0.755  1.0
  Cd  Cd9  1  0.315  0.405  0.745  1.0
  Cd  Cd10  1  0.185  0.095  0.245  1.0
  Cd  Cd11  1  0.685  0.905  0.255  1.0
  Cd  Cd12  1  0.185  0.405  0.245  1.0
  Cd  Cd13  1  0.685  0.595  0.255  1.0
  Cd  Cd14  1  0.815  0.905  0.755  1.0
  Cd  Cd15  1  0.315  0.095  0.745  1.0
  Cd  Cd16  1  0.753  0.250  0.293  1.0
  Cd  Cd17  1  0.253  0.750  0.207  1.0
  Cd  Cd18  1  0.247  0.750  0.707  1.0
  Cd  Cd19  1  0.747  0.250  0.793  1.0
  Se  Se20  1  0.096  0.537  0.638  1.0
  Se  Se21  1  0.596  0.463  0.862  1.0
  Se  Se22  1  0.904  0.037  0.362  1.0
  Se  Se23  1  0.404  0.963  0.138  1.0
  Se  Se24  1  0.904  0.463  0.362  1.0
  Se  Se25  1  0.404  0.537  0.138  1.0
  Se  Se26  1  0.096  0.963  0.638  1.0
  Se  Se27  1  0.596  0.037  0.862  1.0
  Se  Se28  1  0.961  0.250  0.140  1.0
  Se  Se29  1  0.461  0.750  0.360  1.0
  Se  Se30  1  0.039  0.750  0.860  1.0
  Se  Se31  1  0.539  0.250  0.640  1.0
  Se  Se32  1  0.891  0.750  0.153  1.0
  Se  Se33  1  0.609  0.750  0.653  1.0
  Se  Se34  1  0.109  0.250  0.847  1.0
  Se  Se35  1  0.391  0.250  0.347  1.0
[/CIF]
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