The compound described by Ti2CrSe4 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 Cr(1)Se6 octahedra, edges with six equivalent Ti(1)Se6 octahedra, and  a faceface with one Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CrSe6 octahedra that share corners with twelve equivalent Ti(1)Se6 octahedra, edges with two equivalent Cr(1)Se6 octahedra, and faces with two equivalent Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Ti(1) and two equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing SeTi3Cr2 trigonal bipyramids. In the second Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.991
_cell_length_b   6.991
_cell_length_c   6.395
_cell_angle_alpha   64.906
_cell_angle_beta   64.906
_cell_angle_gamma   29.689
_symmetry_Int_Tables_number   1
_cell_volume   139.107
_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  0.744  0.744  0.292  1.0
  Ti  Ti1  1  0.256  0.256  0.708  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.885  0.885  0.452  1.0
  Se  Se4  1  0.115  0.115  0.548  1.0
  Se  Se5  1  0.634  0.634  0.026  1.0
  Se  Se6  1  0.366  0.366  0.974  1.0
[/CIF]
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The compound described by Ti2CrSe4 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 Cr(1)Se6 octahedra, edges with six equivalent Ti(1)Se6 octahedra, and  a faceface with one Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CrSe6 octahedra that share corners with twelve equivalent Ti(1)Se6 octahedra, edges with two equivalent Cr(1)Se6 octahedra, and faces with two equivalent Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Ti(1) and two equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing SeTi3Cr2 trigonal bipyramids. In the second Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.991
_cell_length_b   6.991
_cell_length_c   6.395
_cell_angle_alpha   64.906
_cell_angle_beta   64.906
_cell_angle_gamma   29.689
_symmetry_Int_Tables_number   1
_cell_volume   139.107
_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  0.744  0.744  0.292  1.0
  Ti  Ti1  1  0.256  0.256  0.708  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.885  0.885  0.452  1.0
  Se  Se4  1  0.115  0.115  0.548  1.0
  Se  Se5  1  0.634  0.634  0.026  1.0
  Se  Se6  1  0.366  0.366  0.974  1.0
[/CIF]
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