The compound described by LiTi2Zn2(PO5)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-50°. Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(2), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Zn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_LiTi2Zn2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.565
_cell_length_b   7.419
_cell_length_c   7.971
_cell_angle_alpha   88.567
_cell_angle_beta   43.444
_cell_angle_gamma   107.002
_symmetry_Int_Tables_number   1
_cell_volume   201.808
_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  1.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.232  0.234  0.343  1.0
  Zn  Zn4  1  0.768  0.766  0.656  1.0
  P  P5  1  0.543  0.269  0.852  1.0
  P  P6  1  0.457  0.731  0.147  1.0
  O  O7  1  0.644  0.140  0.675  1.0
  O  O8  1  0.490  0.437  0.776  1.0
  O  O9  1  0.357  0.860  0.324  1.0
  O  O10  1  0.511  0.563  0.223  1.0
  O  O11  1  0.132  0.640  0.181  1.0
  O  O12  1  0.847  0.863  0.850  1.0
  O  O13  1  0.869  0.360  0.818  1.0
  O  O14  1  0.153  0.137  0.149  1.0
  O  O15  1  0.472  0.745  0.609  1.0
  O  O16  1  0.528  0.255  0.391  1.0
[/CIF]
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The compound described by LiTi2Zn2(PO5)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-50°. Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(2), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Zn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_LiTi2Zn2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.565
_cell_length_b   7.419
_cell_length_c   7.971
_cell_angle_alpha   88.567
_cell_angle_beta   43.444
_cell_angle_gamma   107.002
_symmetry_Int_Tables_number   1
_cell_volume   201.808
_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  1.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.232  0.234  0.343  1.0
  Zn  Zn4  1  0.768  0.766  0.656  1.0
  P  P5  1  0.543  0.269  0.852  1.0
  P  P6  1  0.457  0.731  0.147  1.0
  O  O7  1  0.644  0.140  0.675  1.0
  O  O8  1  0.490  0.437  0.776  1.0
  O  O9  1  0.357  0.860  0.324  1.0
  O  O10  1  0.511  0.563  0.223  1.0
  O  O11  1  0.132  0.640  0.181  1.0
  O  O12  1  0.847  0.863  0.850  1.0
  O  O13  1  0.869  0.360  0.818  1.0
  O  O14  1  0.153  0.137  0.149  1.0
  O  O15  1  0.472  0.745  0.609  1.0
  O  O16  1  0.528  0.255  0.391  1.0
[/CIF]
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