The compound described by Rb4PbP2Se8 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), and six equivalent Se(2) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent Se(3) and four equivalent Se(1) atoms. Pb(1) is bonded in a 8-coordinate geometry to four equivalent Se(2) and four equivalent Se(3) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Rb(1), one Pb(1), and one P(1) atom. In the second Se site, Se(3) is bonded in a 6-coordinate geometry to one Rb(1), two equivalent Rb(2), two equivalent Pb(1), and one P(1) atom. In the third Se site, Se(1) is bonded to one Rb(1), four equivalent Rb(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing SeRb5P octahedra. The corner-sharing octahedral tilt angles range from 1-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb4P2PbSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.037
_cell_length_b   12.037
_cell_length_c   12.037
_cell_angle_alpha   133.365
_cell_angle_beta   127.666
_cell_angle_gamma   72.680
_symmetry_Int_Tables_number   1
_cell_volume   981.005
_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
  Rb  Rb0  1  0.414  0.298  0.885  1.0
  Rb  Rb1  1  0.586  0.702  0.115  1.0
  Rb  Rb2  1  0.914  0.529  0.615  1.0
  Rb  Rb3  1  0.086  0.471  0.385  1.0
  Rb  Rb4  1  0.486  0.236  0.250  1.0
  Rb  Rb5  1  0.014  0.764  0.250  1.0
  Rb  Rb6  1  0.514  0.764  0.750  1.0
  Rb  Rb7  1  0.986  0.236  0.750  1.0
  P  P8  1  0.874  0.076  0.202  1.0
  P  P9  1  0.126  0.924  0.798  1.0
  P  P10  1  0.374  0.673  0.298  1.0
  P  P11  1  0.626  0.327  0.702  1.0
  Pb  Pb12  1  0.250  0.000  0.250  1.0
  Pb  Pb13  1  0.750  0.000  0.750  1.0
  Se  Se14  1  0.237  0.982  0.745  1.0
  Se  Se15  1  0.763  0.018  0.255  1.0
  Se  Se16  1  0.737  0.492  0.755  1.0
  Se  Se17  1  0.263  0.508  0.245  1.0
  Se  Se18  1  0.246  0.784  0.881  1.0
  Se  Se19  1  0.097  0.216  0.461  1.0
  Se  Se20  1  0.403  0.365  0.619  1.0
  Se  Se21  1  0.254  0.635  0.039  1.0
  Se  Se22  1  0.754  0.216  0.119  1.0
  Se  Se23  1  0.903  0.784  0.539  1.0
  Se  Se24  1  0.597  0.635  0.381  1.0
  Se  Se25  1  0.746  0.365  0.961  1.0
  Se  Se26  1  0.395  0.925  0.529  1.0
  Se  Se27  1  0.605  0.075  0.471  1.0
  Se  Se28  1  0.895  0.866  0.971  1.0
  Se  Se29  1  0.105  0.134  0.029  1.0
[/CIF]
.
The compound described by Rb4PbP2Se8 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), and six equivalent Se(2) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent Se(3) and four equivalent Se(1) atoms. Pb(1) is bonded in a 8-coordinate geometry to four equivalent Se(2) and four equivalent Se(3) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Rb(1), one Pb(1), and one P(1) atom. In the second Se site, Se(3) is bonded in a 6-coordinate geometry to one Rb(1), two equivalent Rb(2), two equivalent Pb(1), and one P(1) atom. In the third Se site, Se(1) is bonded to one Rb(1), four equivalent Rb(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing SeRb5P octahedra. The corner-sharing octahedral tilt angles range from 1-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb4P2PbSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.037
_cell_length_b   12.037
_cell_length_c   12.037
_cell_angle_alpha   133.365
_cell_angle_beta   127.666
_cell_angle_gamma   72.680
_symmetry_Int_Tables_number   1
_cell_volume   981.005
_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
  Rb  Rb0  1  0.414  0.298  0.885  1.0
  Rb  Rb1  1  0.586  0.702  0.115  1.0
  Rb  Rb2  1  0.914  0.529  0.615  1.0
  Rb  Rb3  1  0.086  0.471  0.385  1.0
  Rb  Rb4  1  0.486  0.236  0.250  1.0
  Rb  Rb5  1  0.014  0.764  0.250  1.0
  Rb  Rb6  1  0.514  0.764  0.750  1.0
  Rb  Rb7  1  0.986  0.236  0.750  1.0
  P  P8  1  0.874  0.076  0.202  1.0
  P  P9  1  0.126  0.924  0.798  1.0
  P  P10  1  0.374  0.673  0.298  1.0
  P  P11  1  0.626  0.327  0.702  1.0
  Pb  Pb12  1  0.250  0.000  0.250  1.0
  Pb  Pb13  1  0.750  0.000  0.750  1.0
  Se  Se14  1  0.237  0.982  0.745  1.0
  Se  Se15  1  0.763  0.018  0.255  1.0
  Se  Se16  1  0.737  0.492  0.755  1.0
  Se  Se17  1  0.263  0.508  0.245  1.0
  Se  Se18  1  0.246  0.784  0.881  1.0
  Se  Se19  1  0.097  0.216  0.461  1.0
  Se  Se20  1  0.403  0.365  0.619  1.0
  Se  Se21  1  0.254  0.635  0.039  1.0
  Se  Se22  1  0.754  0.216  0.119  1.0
  Se  Se23  1  0.903  0.784  0.539  1.0
  Se  Se24  1  0.597  0.635  0.381  1.0
  Se  Se25  1  0.746  0.365  0.961  1.0
  Se  Se26  1  0.395  0.925  0.529  1.0
  Se  Se27  1  0.605  0.075  0.471  1.0
  Se  Se28  1  0.895  0.866  0.971  1.0
  Se  Se29  1  0.105  0.134  0.029  1.0
[/CIF]
.