The material structure described by TiNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted TiO6 pentagonal pyramids that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Ni(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent Ti(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Ti(1)O6 pentagonal pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one Ti(1)O6 pentagonal pyramid, and  an edgeedge with one Ti(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ni(1), and one P(2) atom. is represented by the CIF card [CIF]
data_TiNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.888
_cell_length_b   5.910
_cell_length_c   9.950
_cell_angle_alpha   90.007
_cell_angle_beta   91.167
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   287.373
_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
  Ni  Ni0  1  0.963  0.250  0.727  1.0
  Ni  Ni1  1  0.037  0.750  0.273  1.0
  O  O2  1  0.644  0.750  0.948  1.0
  O  O3  1  0.356  0.250  0.052  1.0
  O  O4  1  0.746  0.250  0.892  1.0
  O  O5  1  0.254  0.750  0.108  1.0
  O  O6  1  0.200  0.750  0.636  1.0
  O  O7  1  0.800  0.250  0.364  1.0
  O  O8  1  0.153  0.250  0.552  1.0
  O  O9  1  0.847  0.750  0.448  1.0
  O  O10  1  0.295  0.044  0.828  1.0
  O  O11  1  0.295  0.456  0.828  1.0
  O  O12  1  0.705  0.544  0.172  1.0
  O  O13  1  0.705  0.956  0.172  1.0
  O  O14  1  0.743  0.949  0.672  1.0
  O  O15  1  0.743  0.551  0.672  1.0
  O  O16  1  0.257  0.051  0.328  1.0
  O  O17  1  0.257  0.449  0.328  1.0
  P  P18  1  0.439  0.250  0.902  1.0
  P  P19  1  0.561  0.750  0.098  1.0
  P  P20  1  0.892  0.750  0.597  1.0
  P  P21  1  0.108  0.250  0.403  1.0
  Ti  Ti22  1  0.471  0.750  0.774  1.0
  Ti  Ti23  1  0.529  0.250  0.226  1.0
[/CIF]
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The material structure described by TiNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted TiO6 pentagonal pyramids that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Ni(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with four equivalent Ti(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Ti(1)O6 pentagonal pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one Ti(1)O6 pentagonal pyramid, and  an edgeedge with one Ti(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ni(1), and one P(2) atom. is represented by the CIF card [CIF]
data_TiNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.888
_cell_length_b   5.910
_cell_length_c   9.950
_cell_angle_alpha   90.007
_cell_angle_beta   91.167
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   287.373
_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
  Ni  Ni0  1  0.963  0.250  0.727  1.0
  Ni  Ni1  1  0.037  0.750  0.273  1.0
  O  O2  1  0.644  0.750  0.948  1.0
  O  O3  1  0.356  0.250  0.052  1.0
  O  O4  1  0.746  0.250  0.892  1.0
  O  O5  1  0.254  0.750  0.108  1.0
  O  O6  1  0.200  0.750  0.636  1.0
  O  O7  1  0.800  0.250  0.364  1.0
  O  O8  1  0.153  0.250  0.552  1.0
  O  O9  1  0.847  0.750  0.448  1.0
  O  O10  1  0.295  0.044  0.828  1.0
  O  O11  1  0.295  0.456  0.828  1.0
  O  O12  1  0.705  0.544  0.172  1.0
  O  O13  1  0.705  0.956  0.172  1.0
  O  O14  1  0.743  0.949  0.672  1.0
  O  O15  1  0.743  0.551  0.672  1.0
  O  O16  1  0.257  0.051  0.328  1.0
  O  O17  1  0.257  0.449  0.328  1.0
  P  P18  1  0.439  0.250  0.902  1.0
  P  P19  1  0.561  0.750  0.098  1.0
  P  P20  1  0.892  0.750  0.597  1.0
  P  P21  1  0.108  0.250  0.403  1.0
  Ti  Ti22  1  0.471  0.750  0.774  1.0
  Ti  Ti23  1  0.529  0.250  0.226  1.0
[/CIF]
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