The crystal structure described by TiMnSi4 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 distorted q6 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 distorted q6 geometry to two equivalent Si(1), two equivalent Si(4), and six equivalent Si(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(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 Mn site, Mn(2) is bonded in a distorted q6 geometry to two equivalent Si(4), two equivalent Si(5), and six equivalent Si(2) atoms. In the third Mn site, Mn(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 Mn(3), three equivalent Mn(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 Mn(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 Mn(1), three equivalent Mn(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 Mn(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 Mn(2), one Mn(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 Mn(1), one Si(1), one Si(4), and three equivalent Si(6) atoms. is represented by the CIF file [CIF]
data_TiMnSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.804
_cell_length_b   4.536
_cell_length_c   4.571
_cell_angle_alpha   60.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.179
_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  0.586  0.500  0.500  1.0
  Ti  Ti2  1  0.081  0.500  0.500  1.0
  Mn  Mn3  1  0.912  0.500  0.000  1.0
  Mn  Mn4  1  0.418  0.500  0.000  1.0
  Mn  Mn5  1  0.755  0.000  0.500  1.0
  Si  Si6  1  0.914  0.842  0.332  1.0
  Si  Si7  1  0.417  0.833  0.327  1.0
  Si  Si8  1  0.752  0.330  0.839  1.0
  Si  Si9  1  0.253  0.322  0.842  1.0
  Si  Si10  1  0.584  0.837  0.832  1.0
  Si  Si11  1  0.079  0.834  0.845  1.0
  Si  Si12  1  0.914  0.158  0.668  1.0
  Si  Si13  1  0.417  0.167  0.673  1.0
  Si  Si14  1  0.752  0.670  0.161  1.0
  Si  Si15  1  0.253  0.678  0.158  1.0
  Si  Si16  1  0.584  0.163  0.168  1.0
  Si  Si17  1  0.079  0.166  0.155  1.0
[/CIF]
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The crystal structure described by TiMnSi4 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 distorted q6 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 distorted q6 geometry to two equivalent Si(1), two equivalent Si(4), and six equivalent Si(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(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 Mn site, Mn(2) is bonded in a distorted q6 geometry to two equivalent Si(4), two equivalent Si(5), and six equivalent Si(2) atoms. In the third Mn site, Mn(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 Mn(3), three equivalent Mn(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 Mn(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 Mn(1), three equivalent Mn(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 Mn(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 Mn(2), one Mn(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 Mn(1), one Si(1), one Si(4), and three equivalent Si(6) atoms. is represented by the CIF file [CIF]
data_TiMnSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.804
_cell_length_b   4.536
_cell_length_c   4.571
_cell_angle_alpha   60.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.179
_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  0.586  0.500  0.500  1.0
  Ti  Ti2  1  0.081  0.500  0.500  1.0
  Mn  Mn3  1  0.912  0.500  0.000  1.0
  Mn  Mn4  1  0.418  0.500  0.000  1.0
  Mn  Mn5  1  0.755  0.000  0.500  1.0
  Si  Si6  1  0.914  0.842  0.332  1.0
  Si  Si7  1  0.417  0.833  0.327  1.0
  Si  Si8  1  0.752  0.330  0.839  1.0
  Si  Si9  1  0.253  0.322  0.842  1.0
  Si  Si10  1  0.584  0.837  0.832  1.0
  Si  Si11  1  0.079  0.834  0.845  1.0
  Si  Si12  1  0.914  0.158  0.668  1.0
  Si  Si13  1  0.417  0.167  0.673  1.0
  Si  Si14  1  0.752  0.670  0.161  1.0
  Si  Si15  1  0.253  0.678  0.158  1.0
  Si  Si16  1  0.584  0.163  0.168  1.0
  Si  Si17  1  0.079  0.166  0.155  1.0
[/CIF]
.