The structure described by LiTiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) 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(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ti(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiTiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.448
_cell_length_b   5.244
_cell_length_c   8.243
_cell_angle_alpha   82.125
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.061
_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  0.250  0.755  0.099  1.0
  Li  Li1  1  0.750  0.245  0.901  1.0
  Ti  Ti2  1  0.750  0.796  0.316  1.0
  Ti  Ti3  1  0.250  0.204  0.684  1.0
  P  P4  1  0.250  0.751  0.424  1.0
  P  P5  1  0.750  0.249  0.576  1.0
  C  C6  1  0.750  0.686  0.035  1.0
  C  C7  1  0.250  0.314  0.965  1.0
  O  O8  1  0.750  0.930  0.071  1.0
  O  O9  1  0.250  0.375  0.105  1.0
  O  O10  1  0.750  0.520  0.170  1.0
  O  O11  1  0.061  0.801  0.308  1.0
  O  O12  1  0.439  0.801  0.308  1.0
  O  O13  1  0.750  0.081  0.438  1.0
  O  O14  1  0.250  0.465  0.504  1.0
  O  O15  1  0.750  0.535  0.496  1.0
  O  O16  1  0.250  0.919  0.562  1.0
  O  O17  1  0.939  0.199  0.692  1.0
  O  O18  1  0.561  0.199  0.692  1.0
  O  O19  1  0.250  0.480  0.830  1.0
  O  O20  1  0.750  0.625  0.895  1.0
  O  O21  1  0.250  0.070  0.929  1.0
[/CIF]
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The structure described by LiTiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) 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(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ti(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiTiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.448
_cell_length_b   5.244
_cell_length_c   8.243
_cell_angle_alpha   82.125
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.061
_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  0.250  0.755  0.099  1.0
  Li  Li1  1  0.750  0.245  0.901  1.0
  Ti  Ti2  1  0.750  0.796  0.316  1.0
  Ti  Ti3  1  0.250  0.204  0.684  1.0
  P  P4  1  0.250  0.751  0.424  1.0
  P  P5  1  0.750  0.249  0.576  1.0
  C  C6  1  0.750  0.686  0.035  1.0
  C  C7  1  0.250  0.314  0.965  1.0
  O  O8  1  0.750  0.930  0.071  1.0
  O  O9  1  0.250  0.375  0.105  1.0
  O  O10  1  0.750  0.520  0.170  1.0
  O  O11  1  0.061  0.801  0.308  1.0
  O  O12  1  0.439  0.801  0.308  1.0
  O  O13  1  0.750  0.081  0.438  1.0
  O  O14  1  0.250  0.465  0.504  1.0
  O  O15  1  0.750  0.535  0.496  1.0
  O  O16  1  0.250  0.919  0.562  1.0
  O  O17  1  0.939  0.199  0.692  1.0
  O  O18  1  0.561  0.199  0.692  1.0
  O  O19  1  0.250  0.480  0.830  1.0
  O  O20  1  0.750  0.625  0.895  1.0
  O  O21  1  0.250  0.070  0.929  1.0
[/CIF]
.