The structure described by Ca3Ti3N5 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 6-coordinate geometry to one N(3), one N(4), two equivalent N(2), and two equivalent N(5) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(5), and two equivalent N(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 trigonal pyramids. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 trigonal pyramids. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted NCa3Ti3 octahedra that share corners with three equivalent N(3)Ca4Ti2 octahedra,  an edgeedge with one N(1)Ca3Ti3 octahedra, and  a faceface with one N(3)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ti(2), and one Ti(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 Ti(1) atoms to form distorted NCa4Ti2 octahedra that share corners with three equivalent N(1)Ca3Ti3 octahedra, edges with two equivalent N(3)Ca4Ti2 octahedra, and  a faceface with one N(1)Ca3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ti(1), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ca3Ti3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   7.718
_cell_length_c   8.120
_cell_angle_alpha   108.269
_cell_angle_beta   104.029
_cell_angle_gamma   103.624
_symmetry_Int_Tables_number   1
_cell_volume   315.877
_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  0.742  0.430  0.578  1.0
  Ca  Ca1  1  0.258  0.570  0.422  1.0
  Ca  Ca2  1  0.653  0.821  0.872  1.0
  Ca  Ca3  1  0.347  0.179  0.128  1.0
  Ca  Ca4  1  0.704  0.659  0.223  1.0
  Ca  Ca5  1  0.296  0.341  0.777  1.0
  Ti  Ti6  1  0.893  0.316  0.992  1.0
  Ti  Ti7  1  0.107  0.684  0.008  1.0
  Ti  Ti8  1  0.724  0.986  0.594  1.0
  Ti  Ti9  1  0.276  0.014  0.406  1.0
  Ti  Ti10  1  0.109  0.865  0.705  1.0
  Ti  Ti11  1  0.891  0.135  0.295  1.0
  N  N12  1  0.999  0.096  0.840  1.0
  N  N13  1  0.001  0.904  0.160  1.0
  N  N14  1  0.735  0.725  0.542  1.0
  N  N15  1  0.265  0.275  0.458  1.0
  N  N16  1  0.762  0.499  0.902  1.0
  N  N17  1  0.238  0.501  0.098  1.0
  N  N18  1  0.396  0.948  0.630  1.0
  N  N19  1  0.604  0.052  0.370  1.0
  N  N20  1  0.190  0.665  0.784  1.0
  N  N21  1  0.810  0.335  0.216  1.0
[/CIF]
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The structure described by Ca3Ti3N5 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 6-coordinate geometry to one N(3), one N(4), two equivalent N(2), and two equivalent N(5) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(5), and two equivalent N(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 trigonal pyramids. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 trigonal pyramids. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted NCa3Ti3 octahedra that share corners with three equivalent N(3)Ca4Ti2 octahedra,  an edgeedge with one N(1)Ca3Ti3 octahedra, and  a faceface with one N(3)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ti(2), and one Ti(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 Ti(1) atoms to form distorted NCa4Ti2 octahedra that share corners with three equivalent N(1)Ca3Ti3 octahedra, edges with two equivalent N(3)Ca4Ti2 octahedra, and  a faceface with one N(1)Ca3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ti(1), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ca3Ti3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   7.718
_cell_length_c   8.120
_cell_angle_alpha   108.269
_cell_angle_beta   104.029
_cell_angle_gamma   103.624
_symmetry_Int_Tables_number   1
_cell_volume   315.877
_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  0.742  0.430  0.578  1.0
  Ca  Ca1  1  0.258  0.570  0.422  1.0
  Ca  Ca2  1  0.653  0.821  0.872  1.0
  Ca  Ca3  1  0.347  0.179  0.128  1.0
  Ca  Ca4  1  0.704  0.659  0.223  1.0
  Ca  Ca5  1  0.296  0.341  0.777  1.0
  Ti  Ti6  1  0.893  0.316  0.992  1.0
  Ti  Ti7  1  0.107  0.684  0.008  1.0
  Ti  Ti8  1  0.724  0.986  0.594  1.0
  Ti  Ti9  1  0.276  0.014  0.406  1.0
  Ti  Ti10  1  0.109  0.865  0.705  1.0
  Ti  Ti11  1  0.891  0.135  0.295  1.0
  N  N12  1  0.999  0.096  0.840  1.0
  N  N13  1  0.001  0.904  0.160  1.0
  N  N14  1  0.735  0.725  0.542  1.0
  N  N15  1  0.265  0.275  0.458  1.0
  N  N16  1  0.762  0.499  0.902  1.0
  N  N17  1  0.238  0.501  0.098  1.0
  N  N18  1  0.396  0.948  0.630  1.0
  N  N19  1  0.604  0.052  0.370  1.0
  N  N20  1  0.190  0.665  0.784  1.0
  N  N21  1  0.810  0.335  0.216  1.0
[/CIF]
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