The material structure described by TiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Se(2) atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded to six equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ti(2) and three equivalent Ti(3) atoms to form a mixture of corner and edge-sharing SeTi6 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to three equivalent Ti(1) and three equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.028
_cell_length_b   13.028
_cell_length_c   13.028
_cell_angle_alpha   15.837
_cell_angle_beta   15.837
_cell_angle_gamma   15.837
_symmetry_Int_Tables_number   1
_cell_volume   143.540
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.914  0.914  0.914  1.0
  Ti  Ti3  1  0.086  0.086  0.086  1.0
  Se  Se4  1  0.793  0.793  0.793  1.0
  Se  Se5  1  0.207  0.207  0.207  1.0
  Se  Se6  1  0.624  0.624  0.624  1.0
  Se  Se7  1  0.376  0.376  0.376  1.0
[/CIF]
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The material structure described by TiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Se(2) atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded to six equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ti(2) and three equivalent Ti(3) atoms to form a mixture of corner and edge-sharing SeTi6 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to three equivalent Ti(1) and three equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.028
_cell_length_b   13.028
_cell_length_c   13.028
_cell_angle_alpha   15.837
_cell_angle_beta   15.837
_cell_angle_gamma   15.837
_symmetry_Int_Tables_number   1
_cell_volume   143.540
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.914  0.914  0.914  1.0
  Ti  Ti3  1  0.086  0.086  0.086  1.0
  Se  Se4  1  0.793  0.793  0.793  1.0
  Se  Se5  1  0.207  0.207  0.207  1.0
  Se  Se6  1  0.624  0.624  0.624  1.0
  Se  Se7  1  0.376  0.376  0.376  1.0
[/CIF]
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