The material described by Cs4Li(Pb2O3)2 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. In the second Pb site, Pb(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2), one Li(1), one Pb(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(2), one Li(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(2) atoms to form a mixture of face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of face, corner, and edge-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. is represented by the CIF card [CIF]
data_Cs4Li(Pb2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.303
_cell_length_b   8.050
_cell_length_c   8.303
_cell_angle_alpha   114.206
_cell_angle_beta   111.945
_cell_angle_gamma   103.648
_symmetry_Int_Tables_number   1
_cell_volume   416.811
_cell_formula_units_Z   1
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  0.041  0.029  0.994  1.0
  Cs  Cs1  1  0.542  0.013  0.534  1.0
  Cs  Cs2  1  0.465  0.471  0.012  1.0
  Cs  Cs3  1  0.022  0.487  0.529  1.0
  Li  Li4  1  0.709  0.750  0.959  1.0
  Pb  Pb5  1  0.551  0.525  0.520  1.0
  Pb  Pb6  1  0.968  0.966  0.497  1.0
  Pb  Pb7  1  0.496  0.975  0.026  1.0
  Pb  Pb8  1  0.030  0.534  0.002  1.0
  O  O9  1  0.775  0.558  0.809  1.0
  O  O10  1  0.751  0.942  0.217  1.0
  O  O11  1  0.503  0.750  0.753  1.0
  O  O12  1  0.002  0.250  0.752  1.0
  O  O13  1  0.758  0.743  0.504  1.0
  O  O14  1  0.262  0.757  0.016  1.0
[/CIF]
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The material described by Cs4Li(Pb2O3)2 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. In the second Pb site, Pb(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2), one Li(1), one Pb(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(2), one Li(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(2) atoms to form a mixture of face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of face, corner, and edge-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. is represented by the CIF card [CIF]
data_Cs4Li(Pb2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.303
_cell_length_b   8.050
_cell_length_c   8.303
_cell_angle_alpha   114.206
_cell_angle_beta   111.945
_cell_angle_gamma   103.648
_symmetry_Int_Tables_number   1
_cell_volume   416.811
_cell_formula_units_Z   1
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  0.041  0.029  0.994  1.0
  Cs  Cs1  1  0.542  0.013  0.534  1.0
  Cs  Cs2  1  0.465  0.471  0.012  1.0
  Cs  Cs3  1  0.022  0.487  0.529  1.0
  Li  Li4  1  0.709  0.750  0.959  1.0
  Pb  Pb5  1  0.551  0.525  0.520  1.0
  Pb  Pb6  1  0.968  0.966  0.497  1.0
  Pb  Pb7  1  0.496  0.975  0.026  1.0
  Pb  Pb8  1  0.030  0.534  0.002  1.0
  O  O9  1  0.775  0.558  0.809  1.0
  O  O10  1  0.751  0.942  0.217  1.0
  O  O11  1  0.503  0.750  0.753  1.0
  O  O12  1  0.002  0.250  0.752  1.0
  O  O13  1  0.758  0.743  0.504  1.0
  O  O14  1  0.262  0.757  0.016  1.0
[/CIF]
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