The crystal structure described by Ti2NiP5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one P(1), two equivalent P(2), two equivalent P(3), and two equivalent P(4) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one Ni(1), one P(3), two equivalent P(2), two equivalent P(4), and three equivalent P(1) atoms. Ni(1) is bonded in a 5-coordinate geometry to one Ti(2), one P(5), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent P(1), and two equivalent P(3) atoms. In the second P site, P(2) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ni(1) atoms to form distorted PTi4Ni2 pentagonal pyramids that share corners with two equivalent P(5)NiP3 tetrahedra and faces with two equivalent P(2)Ti4Ni2 pentagonal pyramids. In the third P site, P(3) is bonded in a 7-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ni(1), and two equivalent P(1) atoms. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one P(5) atom. In the fifth P site, P(5) is bonded to one Ni(1), one P(4), and two equivalent P(5) atoms to form distorted PNiP3 tetrahedra that share corners with two equivalent P(2)Ti4Ni2 pentagonal pyramids and corners with two equivalent P(5)NiP3 tetrahedra. is represented by the CIF card [CIF]
data_Ti2NiP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.322
_cell_length_b   11.127
_cell_length_c   12.407
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.565
_cell_formula_units_Z   4
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  0.750  0.404  0.266  1.0
  Ti  Ti1  1  0.250  0.596  0.734  1.0
  Ti  Ti2  1  0.750  0.904  0.234  1.0
  Ti  Ti3  1  0.250  0.096  0.766  1.0
  Ti  Ti4  1  0.750  0.156  0.099  1.0
  Ti  Ti5  1  0.250  0.844  0.901  1.0
  Ti  Ti6  1  0.750  0.656  0.401  1.0
  Ti  Ti7  1  0.250  0.344  0.599  1.0
  Ni  Ni8  1  0.750  0.155  0.329  1.0
  Ni  Ni9  1  0.250  0.845  0.671  1.0
  Ni  Ni10  1  0.750  0.655  0.171  1.0
  Ni  Ni11  1  0.250  0.345  0.829  1.0
  P  P12  1  0.750  0.434  0.465  1.0
  P  P13  1  0.250  0.566  0.535  1.0
  P  P14  1  0.750  0.934  0.035  1.0
  P  P15  1  0.250  0.066  0.965  1.0
  P  P16  1  0.750  0.426  0.731  1.0
  P  P17  1  0.250  0.574  0.269  1.0
  P  P18  1  0.750  0.926  0.769  1.0
  P  P19  1  0.250  0.074  0.231  1.0
  P  P20  1  0.750  0.217  0.887  1.0
  P  P21  1  0.250  0.783  0.113  1.0
  P  P22  1  0.750  0.717  0.613  1.0
  P  P23  1  0.250  0.283  0.387  1.0
  P  P24  1  0.750  0.176  0.625  1.0
  P  P25  1  0.250  0.824  0.375  1.0
  P  P26  1  0.750  0.676  0.874  1.0
  P  P27  1  0.250  0.324  0.126  1.0
  P  P28  1  0.750  0.062  0.482  1.0
  P  P29  1  0.250  0.938  0.518  1.0
  P  P30  1  0.750  0.562  0.018  1.0
  P  P31  1  0.250  0.438  0.982  1.0
[/CIF]
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The crystal structure described by Ti2NiP5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one P(1), two equivalent P(2), two equivalent P(3), and two equivalent P(4) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one Ni(1), one P(3), two equivalent P(2), two equivalent P(4), and three equivalent P(1) atoms. Ni(1) is bonded in a 5-coordinate geometry to one Ti(2), one P(5), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to one Ti(1), three equivalent Ti(2), two equivalent P(1), and two equivalent P(3) atoms. In the second P site, P(2) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ni(1) atoms to form distorted PTi4Ni2 pentagonal pyramids that share corners with two equivalent P(5)NiP3 tetrahedra and faces with two equivalent P(2)Ti4Ni2 pentagonal pyramids. In the third P site, P(3) is bonded in a 7-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ni(1), and two equivalent P(1) atoms. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one P(5) atom. In the fifth P site, P(5) is bonded to one Ni(1), one P(4), and two equivalent P(5) atoms to form distorted PNiP3 tetrahedra that share corners with two equivalent P(2)Ti4Ni2 pentagonal pyramids and corners with two equivalent P(5)NiP3 tetrahedra. is represented by the CIF card [CIF]
data_Ti2NiP5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.322
_cell_length_b   11.127
_cell_length_c   12.407
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.565
_cell_formula_units_Z   4
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  0.750  0.404  0.266  1.0
  Ti  Ti1  1  0.250  0.596  0.734  1.0
  Ti  Ti2  1  0.750  0.904  0.234  1.0
  Ti  Ti3  1  0.250  0.096  0.766  1.0
  Ti  Ti4  1  0.750  0.156  0.099  1.0
  Ti  Ti5  1  0.250  0.844  0.901  1.0
  Ti  Ti6  1  0.750  0.656  0.401  1.0
  Ti  Ti7  1  0.250  0.344  0.599  1.0
  Ni  Ni8  1  0.750  0.155  0.329  1.0
  Ni  Ni9  1  0.250  0.845  0.671  1.0
  Ni  Ni10  1  0.750  0.655  0.171  1.0
  Ni  Ni11  1  0.250  0.345  0.829  1.0
  P  P12  1  0.750  0.434  0.465  1.0
  P  P13  1  0.250  0.566  0.535  1.0
  P  P14  1  0.750  0.934  0.035  1.0
  P  P15  1  0.250  0.066  0.965  1.0
  P  P16  1  0.750  0.426  0.731  1.0
  P  P17  1  0.250  0.574  0.269  1.0
  P  P18  1  0.750  0.926  0.769  1.0
  P  P19  1  0.250  0.074  0.231  1.0
  P  P20  1  0.750  0.217  0.887  1.0
  P  P21  1  0.250  0.783  0.113  1.0
  P  P22  1  0.750  0.717  0.613  1.0
  P  P23  1  0.250  0.283  0.387  1.0
  P  P24  1  0.750  0.176  0.625  1.0
  P  P25  1  0.250  0.824  0.375  1.0
  P  P26  1  0.750  0.676  0.874  1.0
  P  P27  1  0.250  0.324  0.126  1.0
  P  P28  1  0.750  0.062  0.482  1.0
  P  P29  1  0.250  0.938  0.518  1.0
  P  P30  1  0.750  0.562  0.018  1.0
  P  P31  1  0.250  0.438  0.982  1.0
[/CIF]
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