The compound described by Sr3PbNiO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share faces with two equivalent Pb(1)O6 pentagonal pyramids. Pb(1) is bonded to six equivalent O(1) atoms to form distorted PbO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. O(1) is bonded to four equivalent Sr(1), one Ni(1), and one Pb(1) atom to form a mixture of distorted corner, face, and edge-sharing OSr4NiPb octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF file [CIF]
data_Sr3NiPbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   6.836
_cell_angle_alpha   91.695
_cell_angle_beta   91.695
_cell_angle_gamma   91.695
_symmetry_Int_Tables_number   1
_cell_volume   319.027
_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
  Ni  Ni0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.541  0.404  0.207  1.0
  O  O3  1  0.207  0.541  0.404  1.0
  O  O4  1  0.404  0.207  0.541  1.0
  O  O5  1  0.293  0.096  0.959  1.0
  O  O6  1  0.959  0.293  0.096  1.0
  O  O7  1  0.096  0.959  0.293  1.0
  O  O8  1  0.459  0.596  0.793  1.0
  O  O9  1  0.793  0.459  0.596  1.0
  O  O10  1  0.596  0.793  0.459  1.0
  O  O11  1  0.707  0.904  0.041  1.0
  O  O12  1  0.904  0.041  0.707  1.0
  O  O13  1  0.041  0.707  0.904  1.0
  Pb  Pb14  1  0.250  0.250  0.250  1.0
  Pb  Pb15  1  0.750  0.750  0.750  1.0
  Sr  Sr16  1  0.250  0.879  0.621  1.0
  Sr  Sr17  1  0.379  0.750  0.121  1.0
  Sr  Sr18  1  0.121  0.379  0.750  1.0
  Sr  Sr19  1  0.750  0.121  0.379  1.0
  Sr  Sr20  1  0.621  0.250  0.879  1.0
  Sr  Sr21  1  0.879  0.621  0.250  1.0
[/CIF]
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The compound described by Sr3PbNiO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share faces with two equivalent Pb(1)O6 pentagonal pyramids. Pb(1) is bonded to six equivalent O(1) atoms to form distorted PbO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. O(1) is bonded to four equivalent Sr(1), one Ni(1), and one Pb(1) atom to form a mixture of distorted corner, face, and edge-sharing OSr4NiPb octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF file [CIF]
data_Sr3NiPbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   6.836
_cell_angle_alpha   91.695
_cell_angle_beta   91.695
_cell_angle_gamma   91.695
_symmetry_Int_Tables_number   1
_cell_volume   319.027
_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
  Ni  Ni0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.541  0.404  0.207  1.0
  O  O3  1  0.207  0.541  0.404  1.0
  O  O4  1  0.404  0.207  0.541  1.0
  O  O5  1  0.293  0.096  0.959  1.0
  O  O6  1  0.959  0.293  0.096  1.0
  O  O7  1  0.096  0.959  0.293  1.0
  O  O8  1  0.459  0.596  0.793  1.0
  O  O9  1  0.793  0.459  0.596  1.0
  O  O10  1  0.596  0.793  0.459  1.0
  O  O11  1  0.707  0.904  0.041  1.0
  O  O12  1  0.904  0.041  0.707  1.0
  O  O13  1  0.041  0.707  0.904  1.0
  Pb  Pb14  1  0.250  0.250  0.250  1.0
  Pb  Pb15  1  0.750  0.750  0.750  1.0
  Sr  Sr16  1  0.250  0.879  0.621  1.0
  Sr  Sr17  1  0.379  0.750  0.121  1.0
  Sr  Sr18  1  0.121  0.379  0.750  1.0
  Sr  Sr19  1  0.750  0.121  0.379  1.0
  Sr  Sr20  1  0.621  0.250  0.879  1.0
  Sr  Sr21  1  0.879  0.621  0.250  1.0
[/CIF]
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