The material described by Ti2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Ni(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.430
_cell_length_b   7.417
_cell_length_c   7.438
_cell_angle_alpha   60.236
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   355.806
_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  0.221  0.766  0.705  1.0
  Ti  Ti1  1  0.721  0.234  0.795  1.0
  Ti  Ti2  1  0.779  0.234  0.295  1.0
  Ti  Ti3  1  0.279  0.766  0.205  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.378  0.256  0.495  1.0
  P  P7  1  0.878  0.744  0.005  1.0
  P  P8  1  0.622  0.744  0.505  1.0
  P  P9  1  0.122  0.256  0.995  1.0
  O  O10  1  0.155  0.732  0.498  1.0
  O  O11  1  0.655  0.268  0.002  1.0
  O  O12  1  0.845  0.268  0.502  1.0
  O  O13  1  0.345  0.732  0.998  1.0
  O  O14  1  0.505  0.285  0.315  1.0
  O  O15  1  0.005  0.715  0.185  1.0
  O  O16  1  0.495  0.715  0.685  1.0
  O  O17  1  0.995  0.285  0.815  1.0
  O  O18  1  0.250  0.444  0.412  1.0
  O  O19  1  0.750  0.556  0.088  1.0
  O  O20  1  0.750  0.556  0.588  1.0
  O  O21  1  0.250  0.444  0.912  1.0
  O  O22  1  0.492  0.239  0.676  1.0
  O  O23  1  0.992  0.761  0.824  1.0
  O  O24  1  0.508  0.761  0.324  1.0
  O  O25  1  0.008  0.239  0.176  1.0
  O  O26  1  0.264  0.059  0.572  1.0
  O  O27  1  0.764  0.941  0.928  1.0
  O  O28  1  0.736  0.941  0.428  1.0
  O  O29  1  0.236  0.059  0.072  1.0
[/CIF]
.
The material described by Ti2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Ni(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.430
_cell_length_b   7.417
_cell_length_c   7.438
_cell_angle_alpha   60.236
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   355.806
_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  0.221  0.766  0.705  1.0
  Ti  Ti1  1  0.721  0.234  0.795  1.0
  Ti  Ti2  1  0.779  0.234  0.295  1.0
  Ti  Ti3  1  0.279  0.766  0.205  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.378  0.256  0.495  1.0
  P  P7  1  0.878  0.744  0.005  1.0
  P  P8  1  0.622  0.744  0.505  1.0
  P  P9  1  0.122  0.256  0.995  1.0
  O  O10  1  0.155  0.732  0.498  1.0
  O  O11  1  0.655  0.268  0.002  1.0
  O  O12  1  0.845  0.268  0.502  1.0
  O  O13  1  0.345  0.732  0.998  1.0
  O  O14  1  0.505  0.285  0.315  1.0
  O  O15  1  0.005  0.715  0.185  1.0
  O  O16  1  0.495  0.715  0.685  1.0
  O  O17  1  0.995  0.285  0.815  1.0
  O  O18  1  0.250  0.444  0.412  1.0
  O  O19  1  0.750  0.556  0.088  1.0
  O  O20  1  0.750  0.556  0.588  1.0
  O  O21  1  0.250  0.444  0.912  1.0
  O  O22  1  0.492  0.239  0.676  1.0
  O  O23  1  0.992  0.761  0.824  1.0
  O  O24  1  0.508  0.761  0.324  1.0
  O  O25  1  0.008  0.239  0.176  1.0
  O  O26  1  0.264  0.059  0.572  1.0
  O  O27  1  0.764  0.941  0.928  1.0
  O  O28  1  0.736  0.941  0.428  1.0
  O  O29  1  0.236  0.059  0.072  1.0
[/CIF]
.