The compound described by TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(6), and six equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and six equivalent Si(5) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and six equivalent Si(6) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), and six equivalent Si(1) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), and six equivalent Si(2) atoms. In the third Cr site, Cr(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(5), and six equivalent Si(3) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Ti(3), one Cr(3), three equivalent Cr(1), one Si(3), one Si(6), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Ti(1), one Ti(2), three equivalent Cr(2), one Si(4), one Si(5), and three equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Ti(2), one Cr(1), three equivalent Cr(3), one Si(1), one Si(5), and three equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Ti(3), three equivalent Ti(1), one Cr(2), one Si(2), one Si(6), and three equivalent Si(4) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to three equivalent Ti(2), one Cr(2), one Cr(3), one Si(2), one Si(3), and three equivalent Si(5) atoms. In the sixth Si site, Si(6) is bonded in a 10-coordinate geometry to one Ti(1), three equivalent Ti(3), one Cr(1), one Si(1), one Si(4), and three equivalent Si(6) atoms. is represented by the CIF card [CIF]
data_TiCrSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.823
_cell_length_b   4.596
_cell_length_c   4.614
_cell_angle_alpha   60.430
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.535
_cell_formula_units_Z   3
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  0.249  0.000  0.500  1.0
  Ti  Ti1  1  0.585  0.500  0.500  1.0
  Ti  Ti2  1  0.082  0.500  0.500  1.0
  Cr  Cr3  1  0.915  0.500  0.000  1.0
  Cr  Cr4  1  0.419  0.500  0.000  1.0
  Cr  Cr5  1  0.750  0.000  0.500  1.0
  Si  Si6  1  0.914  0.841  0.330  1.0
  Si  Si7  1  0.418  0.835  0.329  1.0
  Si  Si8  1  0.752  0.328  0.842  1.0
  Si  Si9  1  0.253  0.321  0.843  1.0
  Si  Si10  1  0.584  0.841  0.838  1.0
  Si  Si11  1  0.080  0.835  0.843  1.0
  Si  Si12  1  0.914  0.159  0.670  1.0
  Si  Si13  1  0.418  0.165  0.671  1.0
  Si  Si14  1  0.752  0.672  0.158  1.0
  Si  Si15  1  0.253  0.679  0.157  1.0
  Si  Si16  1  0.584  0.159  0.162  1.0
  Si  Si17  1  0.080  0.165  0.157  1.0
[/CIF]
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The compound described by TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(6), and six equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and six equivalent Si(5) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and six equivalent Si(6) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), and six equivalent Si(1) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), and six equivalent Si(2) atoms. In the third Cr site, Cr(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(5), and six equivalent Si(3) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Ti(3), one Cr(3), three equivalent Cr(1), one Si(3), one Si(6), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Ti(1), one Ti(2), three equivalent Cr(2), one Si(4), one Si(5), and three equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Ti(2), one Cr(1), three equivalent Cr(3), one Si(1), one Si(5), and three equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Ti(3), three equivalent Ti(1), one Cr(2), one Si(2), one Si(6), and three equivalent Si(4) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to three equivalent Ti(2), one Cr(2), one Cr(3), one Si(2), one Si(3), and three equivalent Si(5) atoms. In the sixth Si site, Si(6) is bonded in a 10-coordinate geometry to one Ti(1), three equivalent Ti(3), one Cr(1), one Si(1), one Si(4), and three equivalent Si(6) atoms. is represented by the CIF card [CIF]
data_TiCrSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.823
_cell_length_b   4.596
_cell_length_c   4.614
_cell_angle_alpha   60.430
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.535
_cell_formula_units_Z   3
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  0.249  0.000  0.500  1.0
  Ti  Ti1  1  0.585  0.500  0.500  1.0
  Ti  Ti2  1  0.082  0.500  0.500  1.0
  Cr  Cr3  1  0.915  0.500  0.000  1.0
  Cr  Cr4  1  0.419  0.500  0.000  1.0
  Cr  Cr5  1  0.750  0.000  0.500  1.0
  Si  Si6  1  0.914  0.841  0.330  1.0
  Si  Si7  1  0.418  0.835  0.329  1.0
  Si  Si8  1  0.752  0.328  0.842  1.0
  Si  Si9  1  0.253  0.321  0.843  1.0
  Si  Si10  1  0.584  0.841  0.838  1.0
  Si  Si11  1  0.080  0.835  0.843  1.0
  Si  Si12  1  0.914  0.159  0.670  1.0
  Si  Si13  1  0.418  0.165  0.671  1.0
  Si  Si14  1  0.752  0.672  0.158  1.0
  Si  Si15  1  0.253  0.679  0.157  1.0
  Si  Si16  1  0.584  0.159  0.162  1.0
  Si  Si17  1  0.080  0.165  0.157  1.0
[/CIF]
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