The material structure described by Ca3Al3N5 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(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing AlN4 tetrahedra. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Al(2), and one Al(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Al(1) atoms to form distorted edge-sharing NCa4Al2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), and one Al(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.628
_cell_length_b   6.922
_cell_length_c   8.293
_cell_angle_alpha   108.315
_cell_angle_beta   104.482
_cell_angle_gamma   95.817
_symmetry_Int_Tables_number   1
_cell_volume   291.202
_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  0.811  0.423  0.606  1.0
  Ca  Ca1  1  0.189  0.577  0.394  1.0
  Ca  Ca2  1  0.667  0.862  0.883  1.0
  Ca  Ca3  1  0.333  0.138  0.117  1.0
  Ca  Ca4  1  0.663  0.642  0.201  1.0
  Ca  Ca5  1  0.337  0.358  0.799  1.0
  Al  Al6  1  0.906  0.315  0.970  1.0
  Al  Al7  1  0.094  0.685  0.030  1.0
  Al  Al8  1  0.706  0.954  0.571  1.0
  Al  Al9  1  0.294  0.046  0.429  1.0
  Al  Al10  1  0.125  0.878  0.710  1.0
  Al  Al11  1  0.875  0.122  0.290  1.0
  N  N12  1  0.964  0.104  0.785  1.0
  N  N13  1  0.036  0.896  0.215  1.0
  N  N14  1  0.837  0.711  0.518  1.0
  N  N15  1  0.163  0.289  0.482  1.0
  N  N16  1  0.763  0.522  0.898  1.0
  N  N17  1  0.237  0.478  0.102  1.0
  N  N18  1  0.387  0.938  0.614  1.0
  N  N19  1  0.613  0.062  0.386  1.0
  N  N20  1  0.251  0.776  0.889  1.0
  N  N21  1  0.749  0.224  0.111  1.0
[/CIF]
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The material structure described by Ca3Al3N5 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(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing AlN4 tetrahedra. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Al(2), and one Al(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Al(1) atoms to form distorted edge-sharing NCa4Al2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Al(1), and one Al(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.628
_cell_length_b   6.922
_cell_length_c   8.293
_cell_angle_alpha   108.315
_cell_angle_beta   104.482
_cell_angle_gamma   95.817
_symmetry_Int_Tables_number   1
_cell_volume   291.202
_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  0.811  0.423  0.606  1.0
  Ca  Ca1  1  0.189  0.577  0.394  1.0
  Ca  Ca2  1  0.667  0.862  0.883  1.0
  Ca  Ca3  1  0.333  0.138  0.117  1.0
  Ca  Ca4  1  0.663  0.642  0.201  1.0
  Ca  Ca5  1  0.337  0.358  0.799  1.0
  Al  Al6  1  0.906  0.315  0.970  1.0
  Al  Al7  1  0.094  0.685  0.030  1.0
  Al  Al8  1  0.706  0.954  0.571  1.0
  Al  Al9  1  0.294  0.046  0.429  1.0
  Al  Al10  1  0.125  0.878  0.710  1.0
  Al  Al11  1  0.875  0.122  0.290  1.0
  N  N12  1  0.964  0.104  0.785  1.0
  N  N13  1  0.036  0.896  0.215  1.0
  N  N14  1  0.837  0.711  0.518  1.0
  N  N15  1  0.163  0.289  0.482  1.0
  N  N16  1  0.763  0.522  0.898  1.0
  N  N17  1  0.237  0.478  0.102  1.0
  N  N18  1  0.387  0.938  0.614  1.0
  N  N19  1  0.613  0.062  0.386  1.0
  N  N20  1  0.251  0.776  0.889  1.0
  N  N21  1  0.749  0.224  0.111  1.0
[/CIF]
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