The material structure described by Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(2), six equivalent O(1), and four equivalent Cl(1) atoms. Pb(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. N(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one N(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1), one Pb(1), and one N(1) atom. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Pb(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Cs2PbN2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.078
_cell_length_b   17.078
_cell_length_c   17.078
_cell_angle_alpha   160.555
_cell_angle_beta   160.555
_cell_angle_gamma   27.634
_symmetry_Int_Tables_number   1
_cell_volume   551.787
_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  0.823  0.323  0.500  1.0
  Cs  Cs1  1  0.073  0.073  0.000  1.0
  Cs  Cs2  1  0.927  0.927  0.000  1.0
  Cs  Cs3  1  0.677  0.177  0.500  1.0
  Pb  Pb4  1  0.250  0.750  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.402  0.402  0.000  1.0
  N  N7  1  0.152  0.652  0.500  1.0
  N  N8  1  0.348  0.848  0.500  1.0
  N  N9  1  0.598  0.598  0.000  1.0
  Cl  Cl10  1  0.259  0.259  0.000  1.0
  Cl  Cl11  1  0.009  0.509  0.500  1.0
  Cl  Cl12  1  0.491  0.991  0.500  1.0
  Cl  Cl13  1  0.741  0.741  0.000  1.0
  O  O14  1  0.613  0.422  0.191  1.0
  O  O15  1  0.231  0.422  0.809  1.0
  O  O16  1  0.172  0.863  0.691  1.0
  O  O17  1  0.172  0.481  0.309  1.0
  O  O18  1  0.137  0.828  0.309  1.0
  O  O19  1  0.519  0.828  0.691  1.0
  O  O20  1  0.578  0.387  0.809  1.0
  O  O21  1  0.578  0.769  0.191  1.0
  O  O22  1  0.364  0.364  0.000  1.0
  O  O23  1  0.114  0.614  0.500  1.0
  O  O24  1  0.386  0.886  0.500  1.0
  O  O25  1  0.636  0.636  0.000  1.0
[/CIF]
.
The material structure described by Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(2), six equivalent O(1), and four equivalent Cl(1) atoms. Pb(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. N(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one N(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1), one Pb(1), and one N(1) atom. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Pb(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Cs2PbN2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.078
_cell_length_b   17.078
_cell_length_c   17.078
_cell_angle_alpha   160.555
_cell_angle_beta   160.555
_cell_angle_gamma   27.634
_symmetry_Int_Tables_number   1
_cell_volume   551.787
_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  0.823  0.323  0.500  1.0
  Cs  Cs1  1  0.073  0.073  0.000  1.0
  Cs  Cs2  1  0.927  0.927  0.000  1.0
  Cs  Cs3  1  0.677  0.177  0.500  1.0
  Pb  Pb4  1  0.250  0.750  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.402  0.402  0.000  1.0
  N  N7  1  0.152  0.652  0.500  1.0
  N  N8  1  0.348  0.848  0.500  1.0
  N  N9  1  0.598  0.598  0.000  1.0
  Cl  Cl10  1  0.259  0.259  0.000  1.0
  Cl  Cl11  1  0.009  0.509  0.500  1.0
  Cl  Cl12  1  0.491  0.991  0.500  1.0
  Cl  Cl13  1  0.741  0.741  0.000  1.0
  O  O14  1  0.613  0.422  0.191  1.0
  O  O15  1  0.231  0.422  0.809  1.0
  O  O16  1  0.172  0.863  0.691  1.0
  O  O17  1  0.172  0.481  0.309  1.0
  O  O18  1  0.137  0.828  0.309  1.0
  O  O19  1  0.519  0.828  0.691  1.0
  O  O20  1  0.578  0.387  0.809  1.0
  O  O21  1  0.578  0.769  0.191  1.0
  O  O22  1  0.364  0.364  0.000  1.0
  O  O23  1  0.114  0.614  0.500  1.0
  O  O24  1  0.386  0.886  0.500  1.0
  O  O25  1  0.636  0.636  0.000  1.0
[/CIF]
.