The compound described by Li2Ti4Ni(PO5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Li site, Li(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. Ni(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(2), one Ni(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(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(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Ti(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ni(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti4Ni(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.453
_cell_length_b   7.334
_cell_length_c   7.479
_cell_angle_alpha   90.172
_cell_angle_beta   90.121
_cell_angle_gamma   90.702
_symmetry_Int_Tables_number   1
_cell_volume   353.931
_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
  Li  Li0  1  0.000  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.261  0.728  0.840  1.0
  Ti  Ti3  1  0.755  0.215  0.670  1.0
  Ti  Ti4  1  0.739  0.272  0.160  1.0
  Ti  Ti5  1  0.245  0.785  0.330  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  P  P7  1  0.751  0.625  0.873  1.0
  P  P8  1  0.246  0.126  0.624  1.0
  P  P9  1  0.249  0.375  0.127  1.0
  P  P10  1  0.754  0.874  0.376  1.0
  O  O11  1  0.557  0.748  0.370  1.0
  O  O12  1  0.442  0.256  0.129  1.0
  O  O13  1  0.443  0.252  0.630  1.0
  O  O14  1  0.558  0.744  0.871  1.0
  O  O15  1  0.754  0.507  0.043  1.0
  O  O16  1  0.250  0.017  0.447  1.0
  O  O17  1  0.246  0.493  0.957  1.0
  O  O18  1  0.750  0.983  0.553  1.0
  O  O19  1  0.264  0.647  0.615  1.0
  O  O20  1  0.768  0.160  0.891  1.0
  O  O21  1  0.736  0.353  0.385  1.0
  O  O22  1  0.232  0.840  0.109  1.0
  O  O23  1  0.946  0.747  0.864  1.0
  O  O24  1  0.057  0.254  0.622  1.0
  O  O25  1  0.054  0.253  0.136  1.0
  O  O26  1  0.943  0.746  0.378  1.0
  O  O27  1  0.743  0.498  0.701  1.0
  O  O28  1  0.239  0.999  0.787  1.0
  O  O29  1  0.257  0.502  0.299  1.0
  O  O30  1  0.761  0.001  0.213  1.0
[/CIF]
.
The compound described by Li2Ti4Ni(PO5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Li site, Li(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. Ni(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(2), one Ni(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(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(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Ti(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ni(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti4Ni(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.453
_cell_length_b   7.334
_cell_length_c   7.479
_cell_angle_alpha   90.172
_cell_angle_beta   90.121
_cell_angle_gamma   90.702
_symmetry_Int_Tables_number   1
_cell_volume   353.931
_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
  Li  Li0  1  0.000  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.261  0.728  0.840  1.0
  Ti  Ti3  1  0.755  0.215  0.670  1.0
  Ti  Ti4  1  0.739  0.272  0.160  1.0
  Ti  Ti5  1  0.245  0.785  0.330  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  P  P7  1  0.751  0.625  0.873  1.0
  P  P8  1  0.246  0.126  0.624  1.0
  P  P9  1  0.249  0.375  0.127  1.0
  P  P10  1  0.754  0.874  0.376  1.0
  O  O11  1  0.557  0.748  0.370  1.0
  O  O12  1  0.442  0.256  0.129  1.0
  O  O13  1  0.443  0.252  0.630  1.0
  O  O14  1  0.558  0.744  0.871  1.0
  O  O15  1  0.754  0.507  0.043  1.0
  O  O16  1  0.250  0.017  0.447  1.0
  O  O17  1  0.246  0.493  0.957  1.0
  O  O18  1  0.750  0.983  0.553  1.0
  O  O19  1  0.264  0.647  0.615  1.0
  O  O20  1  0.768  0.160  0.891  1.0
  O  O21  1  0.736  0.353  0.385  1.0
  O  O22  1  0.232  0.840  0.109  1.0
  O  O23  1  0.946  0.747  0.864  1.0
  O  O24  1  0.057  0.254  0.622  1.0
  O  O25  1  0.054  0.253  0.136  1.0
  O  O26  1  0.943  0.746  0.378  1.0
  O  O27  1  0.743  0.498  0.701  1.0
  O  O28  1  0.239  0.999  0.787  1.0
  O  O29  1  0.257  0.502  0.299  1.0
  O  O30  1  0.761  0.001  0.213  1.0
[/CIF]
.