The crystal structure described by LiTi2Zn2(PO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-42°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-42°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(6), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share 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 31-47°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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 32-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(2), one Zn(1), one Zn(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Zn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Zn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(1), one Zn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(2), one Zn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi2Zn2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.716
_cell_length_b   7.509
_cell_length_c   8.087
_cell_angle_alpha   90.602
_cell_angle_beta   42.157
_cell_angle_gamma   108.637
_symmetry_Int_Tables_number   1
_cell_volume   206.284
_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  0.993  0.634  0.684  1.0
  Ti  Ti1  1  0.514  0.495  0.508  1.0
  Ti  Ti2  1  0.526  0.011  0.479  1.0
  Zn  Zn3  1  0.378  0.260  0.256  1.0
  Zn  Zn4  1  0.496  0.804  0.807  1.0
  P  P5  1  0.553  0.255  0.842  1.0
  P  P6  1  0.461  0.734  0.156  1.0
  O  O7  1  0.650  0.111  0.681  1.0
  O  O8  1  0.567  0.430  0.734  1.0
  O  O9  1  0.377  0.869  0.320  1.0
  O  O10  1  0.468  0.559  0.252  1.0
  O  O11  1  0.140  0.655  0.182  1.0
  O  O12  1  0.845  0.843  0.847  1.0
  O  O13  1  0.857  0.347  0.828  1.0
  O  O14  1  0.155  0.136  0.145  1.0
  O  O15  1  0.461  0.741  0.595  1.0
  O  O16  1  0.512  0.252  0.411  1.0
[/CIF]
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The crystal structure described by LiTi2Zn2(PO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-42°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-42°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(6), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share 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 31-47°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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 32-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(2), one Zn(1), one Zn(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Zn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Zn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(1), one Zn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(2), one Zn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi2Zn2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.716
_cell_length_b   7.509
_cell_length_c   8.087
_cell_angle_alpha   90.602
_cell_angle_beta   42.157
_cell_angle_gamma   108.637
_symmetry_Int_Tables_number   1
_cell_volume   206.284
_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  0.993  0.634  0.684  1.0
  Ti  Ti1  1  0.514  0.495  0.508  1.0
  Ti  Ti2  1  0.526  0.011  0.479  1.0
  Zn  Zn3  1  0.378  0.260  0.256  1.0
  Zn  Zn4  1  0.496  0.804  0.807  1.0
  P  P5  1  0.553  0.255  0.842  1.0
  P  P6  1  0.461  0.734  0.156  1.0
  O  O7  1  0.650  0.111  0.681  1.0
  O  O8  1  0.567  0.430  0.734  1.0
  O  O9  1  0.377  0.869  0.320  1.0
  O  O10  1  0.468  0.559  0.252  1.0
  O  O11  1  0.140  0.655  0.182  1.0
  O  O12  1  0.845  0.843  0.847  1.0
  O  O13  1  0.857  0.347  0.828  1.0
  O  O14  1  0.155  0.136  0.145  1.0
  O  O15  1  0.461  0.741  0.595  1.0
  O  O16  1  0.512  0.252  0.411  1.0
[/CIF]
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