The structure described by Ti3Fe5P4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), one P(1), two equivalent P(3), and two equivalent P(4) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one P(4), two equivalent P(1), and two equivalent P(2) atoms. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to one Fe(3), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), one P(3), two equivalent P(1), and two equivalent P(2) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(3), one P(1), one P(2), and two equivalent P(3) atoms. In the second Fe site, Fe(2) is bonded to one Ti(1), two equivalent Ti(3), one P(1), one P(2), and two equivalent P(4) atoms to form a mixture of distorted face and edge-sharing FeTi3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Ti(3), two equivalent Ti(1), one P(3), one P(4), and two equivalent P(1) atoms to form a mixture of distorted edge, face, and corner-sharing FeTi3P4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one Ti(3), two equivalent Ti(1), one P(3), one P(4), and two equivalent P(2) atoms to form a mixture of distorted edge, face, and corner-sharing FeTi3P4 tetrahedra. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(3), and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Ti(3), two equivalent Ti(1), one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(5) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Ti(2), two equivalent Ti(1), one Fe(3), one Fe(4), two equivalent Fe(2), and two equivalent Fe(5) atoms. is represented by the CIF file [CIF]
data_Ti3Fe5P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.574
_cell_length_b   5.929
_cell_length_c   6.777
_cell_angle_alpha   89.675
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.610
_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  0.000  0.979  0.317  1.0
  Ti  Ti1  1  0.500  0.520  0.828  1.0
  Ti  Ti2  1  0.500  0.027  0.681  1.0
  Fe  Fe3  1  0.000  0.350  0.560  1.0
  Fe  Fe4  1  0.000  0.853  0.939  1.0
  Fe  Fe5  1  0.500  0.648  0.439  1.0
  Fe  Fe6  1  0.500  0.146  0.063  1.0
  Fe  Fe7  1  0.000  0.474  0.169  1.0
  P  P8  1  0.000  0.725  0.625  1.0
  P  P9  1  0.000  0.225  0.884  1.0
  P  P10  1  0.500  0.280  0.371  1.0
  P  P11  1  0.500  0.772  0.124  1.0
[/CIF]
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The structure described by Ti3Fe5P4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), one P(1), two equivalent P(3), and two equivalent P(4) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one P(4), two equivalent P(1), and two equivalent P(2) atoms. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to one Fe(3), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), one P(3), two equivalent P(1), and two equivalent P(2) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(3), one P(1), one P(2), and two equivalent P(3) atoms. In the second Fe site, Fe(2) is bonded to one Ti(1), two equivalent Ti(3), one P(1), one P(2), and two equivalent P(4) atoms to form a mixture of distorted face and edge-sharing FeTi3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Ti(3), two equivalent Ti(1), one P(3), one P(4), and two equivalent P(1) atoms to form a mixture of distorted edge, face, and corner-sharing FeTi3P4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one Ti(3), two equivalent Ti(1), one P(3), one P(4), and two equivalent P(2) atoms to form a mixture of distorted edge, face, and corner-sharing FeTi3P4 tetrahedra. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(3), and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Ti(3), two equivalent Ti(1), one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(5) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Ti(2), two equivalent Ti(1), one Fe(3), one Fe(4), two equivalent Fe(2), and two equivalent Fe(5) atoms. is represented by the CIF file [CIF]
data_Ti3Fe5P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.574
_cell_length_b   5.929
_cell_length_c   6.777
_cell_angle_alpha   89.675
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.610
_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  0.000  0.979  0.317  1.0
  Ti  Ti1  1  0.500  0.520  0.828  1.0
  Ti  Ti2  1  0.500  0.027  0.681  1.0
  Fe  Fe3  1  0.000  0.350  0.560  1.0
  Fe  Fe4  1  0.000  0.853  0.939  1.0
  Fe  Fe5  1  0.500  0.648  0.439  1.0
  Fe  Fe6  1  0.500  0.146  0.063  1.0
  Fe  Fe7  1  0.000  0.474  0.169  1.0
  P  P8  1  0.000  0.725  0.625  1.0
  P  P9  1  0.000  0.225  0.884  1.0
  P  P10  1  0.500  0.280  0.371  1.0
  P  P11  1  0.500  0.772  0.124  1.0
[/CIF]
.