The structure described by LiCuPO4 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. Cu(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.131
_cell_length_c   7.954
_cell_angle_alpha   86.557
_cell_angle_beta   86.557
_cell_angle_gamma   120.072
_symmetry_Int_Tables_number   1
_cell_volume   179.926
_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  0.817  0.011  0.017  1.0
  Li  Li1  1  0.011  0.817  0.517  1.0
  Cu  Cu2  1  0.570  0.239  0.692  1.0
  Cu  Cu3  1  0.239  0.570  0.192  1.0
  P  P4  1  0.615  0.337  0.301  1.0
  P  P5  1  0.337  0.615  0.801  1.0
  O  O6  1  0.299  0.059  0.317  1.0
  O  O7  1  0.785  0.388  0.465  1.0
  O  O8  1  0.828  0.315  0.161  1.0
  O  O9  1  0.613  0.639  0.255  1.0
  O  O10  1  0.059  0.299  0.817  1.0
  O  O11  1  0.388  0.785  0.965  1.0
  O  O12  1  0.315  0.828  0.661  1.0
  O  O13  1  0.639  0.613  0.755  1.0
[/CIF]
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The structure described by LiCuPO4 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. Cu(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.131
_cell_length_c   7.954
_cell_angle_alpha   86.557
_cell_angle_beta   86.557
_cell_angle_gamma   120.072
_symmetry_Int_Tables_number   1
_cell_volume   179.926
_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  0.817  0.011  0.017  1.0
  Li  Li1  1  0.011  0.817  0.517  1.0
  Cu  Cu2  1  0.570  0.239  0.692  1.0
  Cu  Cu3  1  0.239  0.570  0.192  1.0
  P  P4  1  0.615  0.337  0.301  1.0
  P  P5  1  0.337  0.615  0.801  1.0
  O  O6  1  0.299  0.059  0.317  1.0
  O  O7  1  0.785  0.388  0.465  1.0
  O  O8  1  0.828  0.315  0.161  1.0
  O  O9  1  0.613  0.639  0.255  1.0
  O  O10  1  0.059  0.299  0.817  1.0
  O  O11  1  0.388  0.785  0.965  1.0
  O  O12  1  0.315  0.828  0.661  1.0
  O  O13  1  0.639  0.613  0.755  1.0
[/CIF]
.