The compound described by Ca3Bi3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Bi site, Bi(2) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one N(4), and one N(5) atom. In the third Bi site, Bi(3) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Bi(3) atom to form NCa3Bi tetrahedra that share corners with three equivalent N(5)Ca2Bi2 tetrahedra, corners with three equivalent N(3)Ca3Bi2 trigonal bipyramids, and edges with two equivalent N(2)Ca3Bi3 octahedra. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), one Bi(3), and two equivalent Bi(1) atoms to form distorted NCa3Bi3 octahedra that share corners with two equivalent N(5)Ca2Bi2 tetrahedra,  a cornercorner with one N(3)Ca3Bi2 trigonal bipyramid, edges with two equivalent N(2)Ca3Bi3 octahedra, edges with two equivalent N(1)Ca3Bi tetrahedra, and  an edgeedge with one N(3)Ca3Bi2 trigonal bipyramid. In the third N site, N(3) is bonded to one Ca(3), two equivalent Ca(1), one Bi(1), and one Bi(2) atom to form distorted NCa3Bi2 trigonal bipyramids that share  a cornercorner with one N(2)Ca3Bi3 octahedra, corners with two equivalent N(5)Ca2Bi2 tetrahedra, corners with three equivalent N(1)Ca3Bi tetrahedra,  an edgeedge with one N(2)Ca3Bi3 octahedra,  an edgeedge with one N(5)Ca2Bi2 tetrahedra, and  an edgeedge with one N(3)Ca3Bi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 76°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Bi(1), and one Bi(2) atom. In the fifth N site, N(5) is bonded to one Ca(1), one Ca(3), one Bi(2), and one Bi(3) atom to form NCa2Bi2 tetrahedra that share corners with two equivalent N(2)Ca3Bi3 octahedra, corners with three equivalent N(1)Ca3Bi tetrahedra, corners with two equivalent N(3)Ca3Bi2 trigonal bipyramids, and  an edgeedge with one N(3)Ca3Bi2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 57-73°. is represented by the CIF card [CIF]
data_Ca3Bi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.549
_cell_length_b   7.226
_cell_length_c   9.353
_cell_angle_alpha   102.598
_cell_angle_beta   106.813
_cell_angle_gamma   99.854
_symmetry_Int_Tables_number   1
_cell_volume   400.300
_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  0.819  0.302  0.911  1.0
  Ca  Ca1  1  0.181  0.698  0.089  1.0
  Ca  Ca2  1  0.756  0.982  0.545  1.0
  Ca  Ca3  1  0.244  0.018  0.455  1.0
  Ca  Ca4  1  0.167  0.839  0.761  1.0
  Ca  Ca5  1  0.833  0.161  0.239  1.0
  Bi  Bi6  1  0.758  0.446  0.557  1.0
  Bi  Bi7  1  0.242  0.554  0.443  1.0
  Bi  Bi8  1  0.682  0.824  0.872  1.0
  Bi  Bi9  1  0.318  0.176  0.128  1.0
  Bi  Bi10  1  0.691  0.654  0.222  1.0
  Bi  Bi11  1  0.309  0.346  0.778  1.0
  N  N12  1  0.037  0.140  0.791  1.0
  N  N13  1  0.963  0.860  0.209  1.0
  N  N14  1  0.939  0.688  0.479  1.0
  N  N15  1  0.061  0.312  0.521  1.0
  N  N16  1  0.882  0.609  0.823  1.0
  N  N17  1  0.118  0.391  0.177  1.0
  N  N18  1  0.477  0.899  0.657  1.0
  N  N19  1  0.523  0.101  0.343  1.0
  N  N20  1  0.389  0.667  0.915  1.0
  N  N21  1  0.611  0.333  0.085  1.0
[/CIF]
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The compound described by Ca3Bi3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Bi site, Bi(2) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one N(4), and one N(5) atom. In the third Bi site, Bi(3) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Bi(3) atom to form NCa3Bi tetrahedra that share corners with three equivalent N(5)Ca2Bi2 tetrahedra, corners with three equivalent N(3)Ca3Bi2 trigonal bipyramids, and edges with two equivalent N(2)Ca3Bi3 octahedra. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), one Bi(3), and two equivalent Bi(1) atoms to form distorted NCa3Bi3 octahedra that share corners with two equivalent N(5)Ca2Bi2 tetrahedra,  a cornercorner with one N(3)Ca3Bi2 trigonal bipyramid, edges with two equivalent N(2)Ca3Bi3 octahedra, edges with two equivalent N(1)Ca3Bi tetrahedra, and  an edgeedge with one N(3)Ca3Bi2 trigonal bipyramid. In the third N site, N(3) is bonded to one Ca(3), two equivalent Ca(1), one Bi(1), and one Bi(2) atom to form distorted NCa3Bi2 trigonal bipyramids that share  a cornercorner with one N(2)Ca3Bi3 octahedra, corners with two equivalent N(5)Ca2Bi2 tetrahedra, corners with three equivalent N(1)Ca3Bi tetrahedra,  an edgeedge with one N(2)Ca3Bi3 octahedra,  an edgeedge with one N(5)Ca2Bi2 tetrahedra, and  an edgeedge with one N(3)Ca3Bi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 76°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Bi(1), and one Bi(2) atom. In the fifth N site, N(5) is bonded to one Ca(1), one Ca(3), one Bi(2), and one Bi(3) atom to form NCa2Bi2 tetrahedra that share corners with two equivalent N(2)Ca3Bi3 octahedra, corners with three equivalent N(1)Ca3Bi tetrahedra, corners with two equivalent N(3)Ca3Bi2 trigonal bipyramids, and  an edgeedge with one N(3)Ca3Bi2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 57-73°. is represented by the CIF card [CIF]
data_Ca3Bi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.549
_cell_length_b   7.226
_cell_length_c   9.353
_cell_angle_alpha   102.598
_cell_angle_beta   106.813
_cell_angle_gamma   99.854
_symmetry_Int_Tables_number   1
_cell_volume   400.300
_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  0.819  0.302  0.911  1.0
  Ca  Ca1  1  0.181  0.698  0.089  1.0
  Ca  Ca2  1  0.756  0.982  0.545  1.0
  Ca  Ca3  1  0.244  0.018  0.455  1.0
  Ca  Ca4  1  0.167  0.839  0.761  1.0
  Ca  Ca5  1  0.833  0.161  0.239  1.0
  Bi  Bi6  1  0.758  0.446  0.557  1.0
  Bi  Bi7  1  0.242  0.554  0.443  1.0
  Bi  Bi8  1  0.682  0.824  0.872  1.0
  Bi  Bi9  1  0.318  0.176  0.128  1.0
  Bi  Bi10  1  0.691  0.654  0.222  1.0
  Bi  Bi11  1  0.309  0.346  0.778  1.0
  N  N12  1  0.037  0.140  0.791  1.0
  N  N13  1  0.963  0.860  0.209  1.0
  N  N14  1  0.939  0.688  0.479  1.0
  N  N15  1  0.061  0.312  0.521  1.0
  N  N16  1  0.882  0.609  0.823  1.0
  N  N17  1  0.118  0.391  0.177  1.0
  N  N18  1  0.477  0.899  0.657  1.0
  N  N19  1  0.523  0.101  0.343  1.0
  N  N20  1  0.389  0.667  0.915  1.0
  N  N21  1  0.611  0.333  0.085  1.0
[/CIF]
.