The crystal structure described by LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 P(1)O4 tetrahedra. 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 bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.058
_cell_length_b   7.058
_cell_length_c   9.819
_cell_angle_alpha   88.087
_cell_angle_beta   88.087
_cell_angle_gamma   109.245
_symmetry_Int_Tables_number   1
_cell_volume   461.093
_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  0.344  0.656  0.750  1.0
  Li  Li1  1  0.656  0.344  0.250  1.0
  Ti  Ti2  1  0.613  0.387  0.750  1.0
  Ti  Ti3  1  0.387  0.613  0.250  1.0
  P  P4  1  0.147  0.777  0.024  1.0
  P  P5  1  0.777  0.147  0.524  1.0
  P  P6  1  0.712  0.778  0.961  1.0
  P  P7  1  0.222  0.288  0.539  1.0
  P  P8  1  0.778  0.712  0.461  1.0
  P  P9  1  0.288  0.222  0.039  1.0
  P  P10  1  0.223  0.853  0.476  1.0
  P  P11  1  0.853  0.223  0.976  1.0
  O  O12  1  0.258  0.782  0.893  1.0
  O  O13  1  0.629  0.152  0.638  1.0
  O  O14  1  0.629  0.660  0.839  1.0
  O  O15  1  0.782  0.258  0.393  1.0
  O  O16  1  0.426  0.258  0.913  1.0
  O  O17  1  0.152  0.629  0.138  1.0
  O  O18  1  0.255  0.086  0.495  1.0
  O  O19  1  0.778  0.006  0.908  1.0
  O  O20  1  0.994  0.222  0.592  1.0
  O  O21  1  0.914  0.745  0.005  1.0
  O  O22  1  0.660  0.629  0.339  1.0
  O  O23  1  0.742  0.574  0.587  1.0
  O  O24  1  0.258  0.426  0.413  1.0
  O  O25  1  0.340  0.371  0.661  1.0
  O  O26  1  0.086  0.255  0.995  1.0
  O  O27  1  0.006  0.778  0.408  1.0
  O  O28  1  0.222  0.994  0.092  1.0
  O  O29  1  0.745  0.914  0.505  1.0
  O  O30  1  0.848  0.371  0.862  1.0
  O  O31  1  0.574  0.742  0.087  1.0
  O  O32  1  0.218  0.742  0.607  1.0
  O  O33  1  0.371  0.340  0.161  1.0
  O  O34  1  0.371  0.848  0.362  1.0
  O  O35  1  0.742  0.218  0.107  1.0
[/CIF]
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The crystal structure described by LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 P(1)O4 tetrahedra. 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 bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.058
_cell_length_b   7.058
_cell_length_c   9.819
_cell_angle_alpha   88.087
_cell_angle_beta   88.087
_cell_angle_gamma   109.245
_symmetry_Int_Tables_number   1
_cell_volume   461.093
_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  0.344  0.656  0.750  1.0
  Li  Li1  1  0.656  0.344  0.250  1.0
  Ti  Ti2  1  0.613  0.387  0.750  1.0
  Ti  Ti3  1  0.387  0.613  0.250  1.0
  P  P4  1  0.147  0.777  0.024  1.0
  P  P5  1  0.777  0.147  0.524  1.0
  P  P6  1  0.712  0.778  0.961  1.0
  P  P7  1  0.222  0.288  0.539  1.0
  P  P8  1  0.778  0.712  0.461  1.0
  P  P9  1  0.288  0.222  0.039  1.0
  P  P10  1  0.223  0.853  0.476  1.0
  P  P11  1  0.853  0.223  0.976  1.0
  O  O12  1  0.258  0.782  0.893  1.0
  O  O13  1  0.629  0.152  0.638  1.0
  O  O14  1  0.629  0.660  0.839  1.0
  O  O15  1  0.782  0.258  0.393  1.0
  O  O16  1  0.426  0.258  0.913  1.0
  O  O17  1  0.152  0.629  0.138  1.0
  O  O18  1  0.255  0.086  0.495  1.0
  O  O19  1  0.778  0.006  0.908  1.0
  O  O20  1  0.994  0.222  0.592  1.0
  O  O21  1  0.914  0.745  0.005  1.0
  O  O22  1  0.660  0.629  0.339  1.0
  O  O23  1  0.742  0.574  0.587  1.0
  O  O24  1  0.258  0.426  0.413  1.0
  O  O25  1  0.340  0.371  0.661  1.0
  O  O26  1  0.086  0.255  0.995  1.0
  O  O27  1  0.006  0.778  0.408  1.0
  O  O28  1  0.222  0.994  0.092  1.0
  O  O29  1  0.745  0.914  0.505  1.0
  O  O30  1  0.848  0.371  0.862  1.0
  O  O31  1  0.574  0.742  0.087  1.0
  O  O32  1  0.218  0.742  0.607  1.0
  O  O33  1  0.371  0.340  0.161  1.0
  O  O34  1  0.371  0.848  0.362  1.0
  O  O35  1  0.742  0.218  0.107  1.0
[/CIF]
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