The material structure described by Ti3V3Si5 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to four equivalent Ti(2), one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent V(1), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent V(2), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 12-coordinate geometry to two equivalent V(2), four equivalent V(1), two equivalent Si(3), and four equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), and two equivalent V(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent V(1), and two equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3V3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   8.052
_cell_length_c   9.092
_cell_angle_alpha   63.718
_cell_angle_beta   73.685
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.409
_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  0.350  0.350  0.299  1.0
  Ti  Ti1  1  0.650  0.650  0.701  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.084  0.805  0.833  1.0
  V  V7  1  0.084  0.362  0.833  1.0
  V  V8  1  0.916  0.638  0.167  1.0
  V  V9  1  0.916  0.195  0.167  1.0
  V  V10  1  0.758  0.000  0.000  1.0
  V  V11  1  0.242  0.000  0.000  1.0
  Si  Si12  1  0.199  0.699  0.601  1.0
  Si  Si13  1  0.801  0.301  0.399  1.0
  Si  Si14  1  0.740  0.500  0.000  1.0
  Si  Si15  1  0.260  0.500  0.000  1.0
  Si  Si16  1  0.159  0.159  0.682  1.0
  Si  Si17  1  0.841  0.841  0.318  1.0
  Si  Si18  1  0.398  0.087  0.204  1.0
  Si  Si19  1  0.398  0.710  0.204  1.0
  Si  Si20  1  0.602  0.290  0.796  1.0
  Si  Si21  1  0.602  0.913  0.796  1.0
[/CIF]
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The material structure described by Ti3V3Si5 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to four equivalent Ti(2), one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent V(1), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent V(2), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 12-coordinate geometry to two equivalent V(2), four equivalent V(1), two equivalent Si(3), and four equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), and two equivalent V(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent V(1), and two equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3V3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   8.052
_cell_length_c   9.092
_cell_angle_alpha   63.718
_cell_angle_beta   73.685
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.409
_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  0.350  0.350  0.299  1.0
  Ti  Ti1  1  0.650  0.650  0.701  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.084  0.805  0.833  1.0
  V  V7  1  0.084  0.362  0.833  1.0
  V  V8  1  0.916  0.638  0.167  1.0
  V  V9  1  0.916  0.195  0.167  1.0
  V  V10  1  0.758  0.000  0.000  1.0
  V  V11  1  0.242  0.000  0.000  1.0
  Si  Si12  1  0.199  0.699  0.601  1.0
  Si  Si13  1  0.801  0.301  0.399  1.0
  Si  Si14  1  0.740  0.500  0.000  1.0
  Si  Si15  1  0.260  0.500  0.000  1.0
  Si  Si16  1  0.159  0.159  0.682  1.0
  Si  Si17  1  0.841  0.841  0.318  1.0
  Si  Si18  1  0.398  0.087  0.204  1.0
  Si  Si19  1  0.398  0.710  0.204  1.0
  Si  Si20  1  0.602  0.290  0.796  1.0
  Si  Si21  1  0.602  0.913  0.796  1.0
[/CIF]
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