The compound described by Li2TiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Ti(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one C(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 rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Li2TiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   5.115
_cell_length_c   8.598
_cell_angle_alpha   86.525
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.876
_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
  Li  Li0  1  0.009  0.751  0.779  1.0
  Li  Li1  1  0.991  0.249  0.221  1.0
  Li  Li2  1  0.509  0.249  0.221  1.0
  Li  Li3  1  0.491  0.751  0.779  1.0
  Ti  Ti4  1  0.750  0.795  0.342  1.0
  Ti  Ti5  1  0.250  0.205  0.658  1.0
  P  P6  1  0.250  0.713  0.423  1.0
  P  P7  1  0.750  0.287  0.577  1.0
  C  C8  1  0.750  0.731  0.054  1.0
  C  C9  1  0.250  0.269  0.946  1.0
  O  O10  1  0.750  0.531  0.160  1.0
  O  O11  1  0.750  0.961  0.114  1.0
  O  O12  1  0.250  0.469  0.840  1.0
  O  O13  1  0.944  0.183  0.668  1.0
  O  O14  1  0.556  0.183  0.668  1.0
  O  O15  1  0.750  0.181  0.411  1.0
  O  O16  1  0.250  0.819  0.589  1.0
  O  O17  1  0.444  0.817  0.332  1.0
  O  O18  1  0.056  0.817  0.332  1.0
  O  O19  1  0.250  0.409  0.437  1.0
  O  O20  1  0.750  0.701  0.909  1.0
  O  O21  1  0.250  0.299  0.091  1.0
  O  O22  1  0.750  0.591  0.563  1.0
  O  O23  1  0.250  0.039  0.886  1.0
[/CIF]
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The compound described by Li2TiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Ti(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one C(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 rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Li2TiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   5.115
_cell_length_c   8.598
_cell_angle_alpha   86.525
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.876
_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
  Li  Li0  1  0.009  0.751  0.779  1.0
  Li  Li1  1  0.991  0.249  0.221  1.0
  Li  Li2  1  0.509  0.249  0.221  1.0
  Li  Li3  1  0.491  0.751  0.779  1.0
  Ti  Ti4  1  0.750  0.795  0.342  1.0
  Ti  Ti5  1  0.250  0.205  0.658  1.0
  P  P6  1  0.250  0.713  0.423  1.0
  P  P7  1  0.750  0.287  0.577  1.0
  C  C8  1  0.750  0.731  0.054  1.0
  C  C9  1  0.250  0.269  0.946  1.0
  O  O10  1  0.750  0.531  0.160  1.0
  O  O11  1  0.750  0.961  0.114  1.0
  O  O12  1  0.250  0.469  0.840  1.0
  O  O13  1  0.944  0.183  0.668  1.0
  O  O14  1  0.556  0.183  0.668  1.0
  O  O15  1  0.750  0.181  0.411  1.0
  O  O16  1  0.250  0.819  0.589  1.0
  O  O17  1  0.444  0.817  0.332  1.0
  O  O18  1  0.056  0.817  0.332  1.0
  O  O19  1  0.250  0.409  0.437  1.0
  O  O20  1  0.750  0.701  0.909  1.0
  O  O21  1  0.250  0.299  0.091  1.0
  O  O22  1  0.750  0.591  0.563  1.0
  O  O23  1  0.250  0.039  0.886  1.0
[/CIF]
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