The material structure described by Ca2TiN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Ti(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ti(1) atom to form NCa5Ti octahedra that share corners with two equivalent N(2)Ca4Ti2 octahedra, corners with two equivalent N(1)Ca5Ti octahedra, edges with three equivalent N(1)Ca5Ti octahedra, and edges with five equivalent N(2)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(1) atoms to form NCa4Ti2 octahedra that share corners with two equivalent N(2)Ca4Ti2 octahedra, corners with two equivalent N(1)Ca5Ti octahedra, edges with two equivalent N(2)Ca4Ti2 octahedra, and edges with five equivalent N(1)Ca5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-18°. is represented by the CIF card [CIF]
data_Ca2TiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.006
_cell_length_c   6.773
_cell_angle_alpha   67.565
_cell_angle_beta   67.565
_cell_angle_gamma   50.195
_symmetry_Int_Tables_number   1
_cell_volume   170.194
_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  0.325  0.325  0.600  1.0
  Ca  Ca1  1  0.675  0.675  0.400  1.0
  Ca  Ca2  1  0.982  0.982  0.752  1.0
  Ca  Ca3  1  0.018  0.018  0.248  1.0
  Ti  Ti4  1  0.642  0.642  0.883  1.0
  Ti  Ti5  1  0.358  0.358  0.117  1.0
  N  N6  1  0.810  0.810  0.625  1.0
  N  N7  1  0.190  0.190  0.375  1.0
  N  N8  1  0.502  0.502  0.211  1.0
  N  N9  1  0.498  0.498  0.789  1.0
[/CIF]
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The material structure described by Ca2TiN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Ti(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ti(1) atom to form NCa5Ti octahedra that share corners with two equivalent N(2)Ca4Ti2 octahedra, corners with two equivalent N(1)Ca5Ti octahedra, edges with three equivalent N(1)Ca5Ti octahedra, and edges with five equivalent N(2)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(1) atoms to form NCa4Ti2 octahedra that share corners with two equivalent N(2)Ca4Ti2 octahedra, corners with two equivalent N(1)Ca5Ti octahedra, edges with two equivalent N(2)Ca4Ti2 octahedra, and edges with five equivalent N(1)Ca5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-18°. is represented by the CIF card [CIF]
data_Ca2TiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.006
_cell_length_c   6.773
_cell_angle_alpha   67.565
_cell_angle_beta   67.565
_cell_angle_gamma   50.195
_symmetry_Int_Tables_number   1
_cell_volume   170.194
_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  0.325  0.325  0.600  1.0
  Ca  Ca1  1  0.675  0.675  0.400  1.0
  Ca  Ca2  1  0.982  0.982  0.752  1.0
  Ca  Ca3  1  0.018  0.018  0.248  1.0
  Ti  Ti4  1  0.642  0.642  0.883  1.0
  Ti  Ti5  1  0.358  0.358  0.117  1.0
  N  N6  1  0.810  0.810  0.625  1.0
  N  N7  1  0.190  0.190  0.375  1.0
  N  N8  1  0.502  0.502  0.211  1.0
  N  N9  1  0.498  0.498  0.789  1.0
[/CIF]
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