The crystal structure described by Cs2Ti(CuSe2)2 crystallizes in the tetragonal P4_2/mcm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share edges with four equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and edges with two equivalent Ti(1)Se4 tetrahedra. Se(1) is bonded in a 7-coordinate geometry to four equivalent Cs(1), one Ti(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cs2Ti(CuSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.914
_cell_length_c   14.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.477
_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
  Cs  Cs0  1  0.757  0.757  0.000  1.0
  Cs  Cs1  1  0.243  0.757  0.500  1.0
  Cs  Cs2  1  0.757  0.243  0.500  1.0
  Cs  Cs3  1  0.243  0.243  0.000  1.0
  Ti  Ti4  1  0.500  0.500  0.250  1.0
  Ti  Ti5  1  0.500  0.500  0.750  1.0
  Cu  Cu6  1  0.000  0.500  0.750  1.0
  Cu  Cu7  1  0.500  0.000  0.750  1.0
  Cu  Cu8  1  0.500  0.000  0.250  1.0
  Cu  Cu9  1  0.000  0.500  0.250  1.0
  Se  Se10  1  0.740  0.260  0.157  1.0
  Se  Se11  1  0.740  0.740  0.343  1.0
  Se  Se12  1  0.260  0.260  0.657  1.0
  Se  Se13  1  0.740  0.740  0.657  1.0
  Se  Se14  1  0.260  0.260  0.343  1.0
  Se  Se15  1  0.740  0.260  0.843  1.0
  Se  Se16  1  0.260  0.740  0.843  1.0
  Se  Se17  1  0.260  0.740  0.157  1.0
[/CIF]
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The crystal structure described by Cs2Ti(CuSe2)2 crystallizes in the tetragonal P4_2/mcm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share edges with four equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and edges with two equivalent Ti(1)Se4 tetrahedra. Se(1) is bonded in a 7-coordinate geometry to four equivalent Cs(1), one Ti(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cs2Ti(CuSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.914
_cell_length_c   14.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.477
_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
  Cs  Cs0  1  0.757  0.757  0.000  1.0
  Cs  Cs1  1  0.243  0.757  0.500  1.0
  Cs  Cs2  1  0.757  0.243  0.500  1.0
  Cs  Cs3  1  0.243  0.243  0.000  1.0
  Ti  Ti4  1  0.500  0.500  0.250  1.0
  Ti  Ti5  1  0.500  0.500  0.750  1.0
  Cu  Cu6  1  0.000  0.500  0.750  1.0
  Cu  Cu7  1  0.500  0.000  0.750  1.0
  Cu  Cu8  1  0.500  0.000  0.250  1.0
  Cu  Cu9  1  0.000  0.500  0.250  1.0
  Se  Se10  1  0.740  0.260  0.157  1.0
  Se  Se11  1  0.740  0.740  0.343  1.0
  Se  Se12  1  0.260  0.260  0.657  1.0
  Se  Se13  1  0.740  0.740  0.657  1.0
  Se  Se14  1  0.260  0.260  0.343  1.0
  Se  Se15  1  0.740  0.260  0.843  1.0
  Se  Se16  1  0.260  0.740  0.843  1.0
  Se  Se17  1  0.260  0.740  0.157  1.0
[/CIF]
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