The crystal structure described by Ca6Pb2NSe is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a distorted linear geometry to four equivalent Pb(1), one N(1), and one Se(1) atom. Pb(1) is bonded to twelve equivalent Ca(1) atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent Pb(1)Ca12 cuboctahedra, faces with six equivalent Pb(1)Ca12 cuboctahedra, faces with four equivalent N(1)Ca6 octahedra, and faces with four equivalent Se(1)Ca6 octahedra. N(1) is bonded to six equivalent Ca(1) atoms to form NCa6 octahedra that share corners with six equivalent Se(1)Ca6 octahedra and faces with eight equivalent Pb(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Ca(1) atoms to form SeCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra and faces with eight equivalent Pb(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca6Pb2SeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.359
_cell_length_b   7.359
_cell_length_c   7.359
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   281.815
_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
  Ca  Ca0  1  0.269  0.731  0.731  1.0
  Ca  Ca1  1  0.269  0.731  0.269  1.0
  Ca  Ca2  1  0.731  0.269  0.731  1.0
  Ca  Ca3  1  0.731  0.731  0.269  1.0
  Ca  Ca4  1  0.269  0.269  0.731  1.0
  Ca  Ca5  1  0.731  0.269  0.269  1.0
  Pb  Pb6  1  0.250  0.250  0.250  1.0
  Pb  Pb7  1  0.750  0.750  0.750  1.0
  Se  Se8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ca6Pb2NSe is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a distorted linear geometry to four equivalent Pb(1), one N(1), and one Se(1) atom. Pb(1) is bonded to twelve equivalent Ca(1) atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent Pb(1)Ca12 cuboctahedra, faces with six equivalent Pb(1)Ca12 cuboctahedra, faces with four equivalent N(1)Ca6 octahedra, and faces with four equivalent Se(1)Ca6 octahedra. N(1) is bonded to six equivalent Ca(1) atoms to form NCa6 octahedra that share corners with six equivalent Se(1)Ca6 octahedra and faces with eight equivalent Pb(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Ca(1) atoms to form SeCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra and faces with eight equivalent Pb(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca6Pb2SeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.359
_cell_length_b   7.359
_cell_length_c   7.359
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   281.815
_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
  Ca  Ca0  1  0.269  0.731  0.731  1.0
  Ca  Ca1  1  0.269  0.731  0.269  1.0
  Ca  Ca2  1  0.731  0.269  0.731  1.0
  Ca  Ca3  1  0.731  0.731  0.269  1.0
  Ca  Ca4  1  0.269  0.269  0.731  1.0
  Ca  Ca5  1  0.731  0.269  0.269  1.0
  Pb  Pb6  1  0.250  0.250  0.250  1.0
  Pb  Pb7  1  0.750  0.750  0.750  1.0
  Se  Se8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.500  0.500  0.500  1.0
[/CIF]
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