The crystal structure described by LiPO4 crystallizes in the trigonal R3 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Li(1) atom. is represented by the CIF file [CIF]
data_LiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   7.488
_cell_length_c   7.488
_cell_angle_alpha   114.256
_cell_angle_beta   114.256
_cell_angle_gamma   114.256
_symmetry_Int_Tables_number   1
_cell_volume   250.164
_cell_formula_units_Z   3
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  0.709  0.569  0.260  1.0
  Li  Li1  1  0.260  0.709  0.569  1.0
  Li  Li2  1  0.569  0.260  0.709  1.0
  P  P3  1  0.975  0.879  0.144  1.0
  P  P4  1  0.144  0.975  0.879  1.0
  P  P5  1  0.879  0.144  0.975  1.0
  O  O6  1  0.807  0.953  0.035  1.0
  O  O7  1  0.035  0.807  0.953  1.0
  O  O8  1  0.953  0.035  0.807  1.0
  O  O9  1  0.773  0.613  0.051  1.0
  O  O10  1  0.051  0.773  0.613  1.0
  O  O11  1  0.613  0.051  0.773  1.0
  O  O12  1  0.232  0.120  0.439  1.0
  O  O13  1  0.439  0.232  0.120  1.0
  O  O14  1  0.120  0.439  0.232  1.0
  O  O15  1  0.193  0.503  0.745  1.0
  O  O16  1  0.745  0.193  0.503  1.0
  O  O17  1  0.503  0.745  0.193  1.0
[/CIF]
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The crystal structure described by LiPO4 crystallizes in the trigonal R3 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Li(1) atom. is represented by the CIF file [CIF]
data_LiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   7.488
_cell_length_c   7.488
_cell_angle_alpha   114.256
_cell_angle_beta   114.256
_cell_angle_gamma   114.256
_symmetry_Int_Tables_number   1
_cell_volume   250.164
_cell_formula_units_Z   3
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  0.709  0.569  0.260  1.0
  Li  Li1  1  0.260  0.709  0.569  1.0
  Li  Li2  1  0.569  0.260  0.709  1.0
  P  P3  1  0.975  0.879  0.144  1.0
  P  P4  1  0.144  0.975  0.879  1.0
  P  P5  1  0.879  0.144  0.975  1.0
  O  O6  1  0.807  0.953  0.035  1.0
  O  O7  1  0.035  0.807  0.953  1.0
  O  O8  1  0.953  0.035  0.807  1.0
  O  O9  1  0.773  0.613  0.051  1.0
  O  O10  1  0.051  0.773  0.613  1.0
  O  O11  1  0.613  0.051  0.773  1.0
  O  O12  1  0.232  0.120  0.439  1.0
  O  O13  1  0.439  0.232  0.120  1.0
  O  O14  1  0.120  0.439  0.232  1.0
  O  O15  1  0.193  0.503  0.745  1.0
  O  O16  1  0.745  0.193  0.503  1.0
  O  O17  1  0.503  0.745  0.193  1.0
[/CIF]
.