The crystal structure described by Ti3N2O3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiN2O4 octahedra that share corners with two equivalent Ti(1)N2O4 octahedra, corners with two equivalent Ti(2)N3O3 octahedra, and edges with six equivalent Ti(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the second Ti site, Ti(2) is bonded to three equivalent N(1), one O(1), and two equivalent O(2) atoms to form distorted TiN3O3 octahedra that share  a cornercorner with one Ti(1)N2O4 octahedra, corners with three equivalent Ti(2)N3O3 octahedra, edges with three equivalent Ti(1)N2O4 octahedra, and edges with three equivalent Ti(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 22-56°. N(1) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.239
_cell_length_c   9.840
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.162
_symmetry_Int_Tables_number   1
_cell_volume   183.615
_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
  Ti  Ti0  1  0.801  0.199  0.250  1.0
  Ti  Ti1  1  0.857  0.143  0.947  1.0
  Ti  Ti2  1  0.857  0.143  0.553  1.0
  Ti  Ti3  1  0.199  0.801  0.750  1.0
  Ti  Ti4  1  0.143  0.857  0.053  1.0
  Ti  Ti5  1  0.143  0.857  0.447  1.0
  N  N6  1  0.692  0.308  0.423  1.0
  N  N7  1  0.692  0.308  0.077  1.0
  N  N8  1  0.308  0.692  0.577  1.0
  N  N9  1  0.308  0.692  0.923  1.0
  O  O10  1  0.751  0.249  0.750  1.0
  O  O11  1  0.955  0.045  0.118  1.0
  O  O12  1  0.955  0.045  0.382  1.0
  O  O13  1  0.045  0.955  0.882  1.0
  O  O14  1  0.249  0.751  0.250  1.0
  O  O15  1  0.045  0.955  0.618  1.0
[/CIF]
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The crystal structure described by Ti3N2O3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiN2O4 octahedra that share corners with two equivalent Ti(1)N2O4 octahedra, corners with two equivalent Ti(2)N3O3 octahedra, and edges with six equivalent Ti(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the second Ti site, Ti(2) is bonded to three equivalent N(1), one O(1), and two equivalent O(2) atoms to form distorted TiN3O3 octahedra that share  a cornercorner with one Ti(1)N2O4 octahedra, corners with three equivalent Ti(2)N3O3 octahedra, edges with three equivalent Ti(1)N2O4 octahedra, and edges with three equivalent Ti(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 22-56°. N(1) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.239
_cell_length_c   9.840
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.162
_symmetry_Int_Tables_number   1
_cell_volume   183.615
_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
  Ti  Ti0  1  0.801  0.199  0.250  1.0
  Ti  Ti1  1  0.857  0.143  0.947  1.0
  Ti  Ti2  1  0.857  0.143  0.553  1.0
  Ti  Ti3  1  0.199  0.801  0.750  1.0
  Ti  Ti4  1  0.143  0.857  0.053  1.0
  Ti  Ti5  1  0.143  0.857  0.447  1.0
  N  N6  1  0.692  0.308  0.423  1.0
  N  N7  1  0.692  0.308  0.077  1.0
  N  N8  1  0.308  0.692  0.577  1.0
  N  N9  1  0.308  0.692  0.923  1.0
  O  O10  1  0.751  0.249  0.750  1.0
  O  O11  1  0.955  0.045  0.118  1.0
  O  O12  1  0.955  0.045  0.382  1.0
  O  O13  1  0.045  0.955  0.882  1.0
  O  O14  1  0.249  0.751  0.250  1.0
  O  O15  1  0.045  0.955  0.618  1.0
[/CIF]
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