The material structure described by Ti2CoSe4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form TiSe6 octahedra that share corners with six equivalent Co(1)Se6 octahedra, edges with six equivalent Ti(1)Se6 octahedra, and  a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Co(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CoSe6 octahedra that share corners with twelve equivalent Ti(1)Se6 octahedra, edges with two equivalent Co(1)Se6 octahedra, and faces with two equivalent Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Ti(1) and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing SeTi3Co2 square pyramids. In the second Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_Ti2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.588
_cell_length_b   6.144
_cell_length_c   6.842
_cell_angle_alpha   116.355
_cell_angle_beta   105.202
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.246
_cell_formula_units_Z   1
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  0.252  0.265  0.504  1.0
  Ti  Ti1  1  0.748  0.735  0.496  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.114  0.450  0.228  1.0
  Se  Se4  1  0.886  0.550  0.772  1.0
  Se  Se5  1  0.381  0.045  0.761  1.0
  Se  Se6  1  0.619  0.955  0.239  1.0
[/CIF]
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The material structure described by Ti2CoSe4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form TiSe6 octahedra that share corners with six equivalent Co(1)Se6 octahedra, edges with six equivalent Ti(1)Se6 octahedra, and  a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Co(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CoSe6 octahedra that share corners with twelve equivalent Ti(1)Se6 octahedra, edges with two equivalent Co(1)Se6 octahedra, and faces with two equivalent Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Ti(1) and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing SeTi3Co2 square pyramids. In the second Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_Ti2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.588
_cell_length_b   6.144
_cell_length_c   6.842
_cell_angle_alpha   116.355
_cell_angle_beta   105.202
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.246
_cell_formula_units_Z   1
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  0.252  0.265  0.504  1.0
  Ti  Ti1  1  0.748  0.735  0.496  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.114  0.450  0.228  1.0
  Se  Se4  1  0.886  0.550  0.772  1.0
  Se  Se5  1  0.381  0.045  0.761  1.0
  Se  Se6  1  0.619  0.955  0.239  1.0
[/CIF]
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