The compound described by Ca3(TiN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with five equivalent Ca(2)N6 octahedra, corners with six equivalent Ti(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, edges with three equivalent Ti(1)N4 tetrahedra, and  a faceface with one Ca(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 15-62°. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with ten equivalent Ca(1)N6 octahedra, corners with four equivalent Ti(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, edges with four equivalent Ti(1)N4 tetrahedra, and faces with two equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 31-62°. Ti(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TiN4 tetrahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with six equivalent Ca(1)N6 octahedra, corners with two equivalent Ti(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra, and  an edgeedge with one Ti(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-82°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(2), four equivalent Ca(1), and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(TiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.966
_cell_length_b   8.475
_cell_length_c   5.581
_cell_angle_alpha   90.000
_cell_angle_beta   91.640
_cell_angle_gamma   127.466
_symmetry_Int_Tables_number   1
_cell_volume   261.391
_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  0.221  0.979  0.035  1.0
  Ca  Ca1  1  0.779  0.758  0.465  1.0
  Ca  Ca2  1  0.779  0.021  0.965  1.0
  Ca  Ca3  1  0.221  0.242  0.535  1.0
  Ca  Ca4  1  0.000  0.607  0.750  1.0
  Ca  Ca5  1  0.000  0.393  0.250  1.0
  Ti  Ti6  1  0.598  0.181  0.591  1.0
  Ti  Ti7  1  0.402  0.583  0.909  1.0
  Ti  Ti8  1  0.402  0.819  0.409  1.0
  Ti  Ti9  1  0.598  0.417  0.091  1.0
  N  N10  1  0.246  0.952  0.535  1.0
  N  N11  1  0.754  0.705  0.965  1.0
  N  N12  1  0.754  0.048  0.465  1.0
  N  N13  1  0.246  0.295  0.035  1.0
  N  N14  1  0.683  0.264  0.928  1.0
  N  N15  1  0.317  0.581  0.572  1.0
  N  N16  1  0.317  0.736  0.072  1.0
  N  N17  1  0.683  0.419  0.428  1.0
[/CIF]
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The compound described by Ca3(TiN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted CaN6 octahedra that share corners with two equivalent Ca(1)N6 octahedra, corners with five equivalent Ca(2)N6 octahedra, corners with six equivalent Ti(1)N4 tetrahedra, edges with six equivalent Ca(1)N6 octahedra, edges with three equivalent Ti(1)N4 tetrahedra, and  a faceface with one Ca(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 15-62°. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with ten equivalent Ca(1)N6 octahedra, corners with four equivalent Ti(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, edges with four equivalent Ti(1)N4 tetrahedra, and faces with two equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 31-62°. Ti(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TiN4 tetrahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with six equivalent Ca(1)N6 octahedra, corners with two equivalent Ti(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra, and  an edgeedge with one Ti(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-82°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(2), four equivalent Ca(1), and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(TiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.966
_cell_length_b   8.475
_cell_length_c   5.581
_cell_angle_alpha   90.000
_cell_angle_beta   91.640
_cell_angle_gamma   127.466
_symmetry_Int_Tables_number   1
_cell_volume   261.391
_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  0.221  0.979  0.035  1.0
  Ca  Ca1  1  0.779  0.758  0.465  1.0
  Ca  Ca2  1  0.779  0.021  0.965  1.0
  Ca  Ca3  1  0.221  0.242  0.535  1.0
  Ca  Ca4  1  0.000  0.607  0.750  1.0
  Ca  Ca5  1  0.000  0.393  0.250  1.0
  Ti  Ti6  1  0.598  0.181  0.591  1.0
  Ti  Ti7  1  0.402  0.583  0.909  1.0
  Ti  Ti8  1  0.402  0.819  0.409  1.0
  Ti  Ti9  1  0.598  0.417  0.091  1.0
  N  N10  1  0.246  0.952  0.535  1.0
  N  N11  1  0.754  0.705  0.965  1.0
  N  N12  1  0.754  0.048  0.465  1.0
  N  N13  1  0.246  0.295  0.035  1.0
  N  N14  1  0.683  0.264  0.928  1.0
  N  N15  1  0.317  0.581  0.572  1.0
  N  N16  1  0.317  0.736  0.072  1.0
  N  N17  1  0.683  0.419  0.428  1.0
[/CIF]
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