The material structure described by Ca7PbN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Pb(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Pb(1) atom to form a mixture of distorted face, corner, and edge-sharing NCa5Pb octahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca7PbN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.427
_cell_length_b   9.346
_cell_length_c   9.346
_cell_angle_alpha   80.450
_cell_angle_beta   69.890
_cell_angle_gamma   69.890
_symmetry_Int_Tables_number   1
_cell_volume   494.274
_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
  Ca  Ca0  1  0.289  0.949  0.051  1.0
  Ca  Ca1  1  0.711  0.051  0.949  1.0
  Ca  Ca2  1  0.211  0.449  0.551  1.0
  Ca  Ca3  1  0.789  0.551  0.449  1.0
  Ca  Ca4  1  0.750  0.152  0.592  1.0
  Ca  Ca5  1  0.505  0.592  0.152  1.0
  Ca  Ca6  1  0.750  0.908  0.348  1.0
  Ca  Ca7  1  0.995  0.348  0.908  1.0
  Ca  Ca8  1  0.250  0.848  0.408  1.0
  Ca  Ca9  1  0.495  0.408  0.848  1.0
  Ca  Ca10  1  0.250  0.092  0.652  1.0
  Ca  Ca11  1  0.005  0.652  0.092  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Pb  Pb14  1  0.750  0.250  0.250  1.0
  Pb  Pb15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.035  0.057  0.296  1.0
  N  N17  1  0.612  0.296  0.057  1.0
  N  N18  1  0.465  0.204  0.443  1.0
  N  N19  1  0.888  0.443  0.204  1.0
  N  N20  1  0.965  0.943  0.704  1.0
  N  N21  1  0.388  0.704  0.943  1.0
  N  N22  1  0.535  0.796  0.557  1.0
  N  N23  1  0.112  0.557  0.796  1.0
  N  N24  1  0.871  0.353  0.647  1.0
  N  N25  1  0.129  0.647  0.353  1.0
  N  N26  1  0.629  0.853  0.147  1.0
  N  N27  1  0.371  0.147  0.853  1.0
[/CIF]
.
The material structure described by Ca7PbN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Pb(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Pb(1) atom to form a mixture of distorted face, corner, and edge-sharing NCa5Pb octahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca7PbN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.427
_cell_length_b   9.346
_cell_length_c   9.346
_cell_angle_alpha   80.450
_cell_angle_beta   69.890
_cell_angle_gamma   69.890
_symmetry_Int_Tables_number   1
_cell_volume   494.274
_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
  Ca  Ca0  1  0.289  0.949  0.051  1.0
  Ca  Ca1  1  0.711  0.051  0.949  1.0
  Ca  Ca2  1  0.211  0.449  0.551  1.0
  Ca  Ca3  1  0.789  0.551  0.449  1.0
  Ca  Ca4  1  0.750  0.152  0.592  1.0
  Ca  Ca5  1  0.505  0.592  0.152  1.0
  Ca  Ca6  1  0.750  0.908  0.348  1.0
  Ca  Ca7  1  0.995  0.348  0.908  1.0
  Ca  Ca8  1  0.250  0.848  0.408  1.0
  Ca  Ca9  1  0.495  0.408  0.848  1.0
  Ca  Ca10  1  0.250  0.092  0.652  1.0
  Ca  Ca11  1  0.005  0.652  0.092  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Pb  Pb14  1  0.750  0.250  0.250  1.0
  Pb  Pb15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.035  0.057  0.296  1.0
  N  N17  1  0.612  0.296  0.057  1.0
  N  N18  1  0.465  0.204  0.443  1.0
  N  N19  1  0.888  0.443  0.204  1.0
  N  N20  1  0.965  0.943  0.704  1.0
  N  N21  1  0.388  0.704  0.943  1.0
  N  N22  1  0.535  0.796  0.557  1.0
  N  N23  1  0.112  0.557  0.796  1.0
  N  N24  1  0.871  0.353  0.647  1.0
  N  N25  1  0.129  0.647  0.353  1.0
  N  N26  1  0.629  0.853  0.147  1.0
  N  N27  1  0.371  0.147  0.853  1.0
[/CIF]
.