The compound described by Ti3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2), one Mo(1), two equivalent Mo(2), and two equivalent Mo(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one Mo(1), and two equivalent Mo(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one Mo(3), and two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_Ti3Si3Mo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   7.442
_cell_length_c   7.355
_cell_angle_alpha   120.390
_cell_angle_beta   90.002
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   238.566
_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
  Ti  Ti0  1  0.250  0.233  0.233  1.0
  Ti  Ti1  1  0.250  1.000  0.767  1.0
  Ti  Ti2  1  0.500  0.335  0.666  1.0
  Ti  Ti3  1  0.500  0.668  0.334  1.0
  Ti  Ti4  1  0.000  0.668  0.334  1.0
  Ti  Ti5  1  0.000  0.335  0.666  1.0
  Si  Si6  1  0.750  0.614  0.000  1.0
  Si  Si7  1  0.750  0.389  0.387  1.0
  Si  Si8  1  0.750  0.001  0.613  1.0
  Si  Si9  1  0.250  0.397  0.000  1.0
  Si  Si10  1  0.250  0.603  0.604  1.0
  Si  Si11  1  0.250  0.999  0.396  1.0
  Mo  Mo12  1  0.750  0.268  0.000  1.0
  Mo  Mo13  1  0.750  0.741  0.738  1.0
  Mo  Mo14  1  0.750  0.002  0.262  1.0
  Mo  Mo15  1  0.250  0.747  0.000  1.0
[/CIF]
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The compound described by Ti3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2), one Mo(1), two equivalent Mo(2), and two equivalent Mo(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one Mo(1), and two equivalent Mo(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one Mo(3), and two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_Ti3Si3Mo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   7.442
_cell_length_c   7.355
_cell_angle_alpha   120.390
_cell_angle_beta   90.002
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   238.566
_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
  Ti  Ti0  1  0.250  0.233  0.233  1.0
  Ti  Ti1  1  0.250  1.000  0.767  1.0
  Ti  Ti2  1  0.500  0.335  0.666  1.0
  Ti  Ti3  1  0.500  0.668  0.334  1.0
  Ti  Ti4  1  0.000  0.668  0.334  1.0
  Ti  Ti5  1  0.000  0.335  0.666  1.0
  Si  Si6  1  0.750  0.614  0.000  1.0
  Si  Si7  1  0.750  0.389  0.387  1.0
  Si  Si8  1  0.750  0.001  0.613  1.0
  Si  Si9  1  0.250  0.397  0.000  1.0
  Si  Si10  1  0.250  0.603  0.604  1.0
  Si  Si11  1  0.250  0.999  0.396  1.0
  Mo  Mo12  1  0.750  0.268  0.000  1.0
  Mo  Mo13  1  0.750  0.741  0.738  1.0
  Mo  Mo14  1  0.750  0.002  0.262  1.0
  Mo  Mo15  1  0.250  0.747  0.000  1.0
[/CIF]
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