The material structure described by LiCuPO4 crystallizes in the trigonal P31c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 trigonal pyramids. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Cu(1)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Cu(1)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Cu(1)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(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 Cu(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to three equivalent Cu(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one P(3) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.494
_cell_length_b   7.494
_cell_length_c   9.779
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   475.691
_cell_formula_units_Z   6
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  0.070  0.588  0.482  1.0
  Li  Li1  1  0.518  0.930  0.482  1.0
  Li  Li2  1  0.412  0.482  0.482  1.0
  Li  Li3  1  0.482  0.412  0.982  1.0
  Li  Li4  1  0.588  0.070  0.982  1.0
  Li  Li5  1  0.930  0.518  0.982  1.0
  Cu  Cu6  1  0.227  0.957  0.271  1.0
  Cu  Cu7  1  0.043  0.270  0.271  1.0
  Cu  Cu8  1  0.270  0.043  0.771  1.0
  Cu  Cu9  1  0.730  0.773  0.271  1.0
  Cu  Cu10  1  0.773  0.730  0.771  1.0
  Cu  Cu11  1  0.957  0.227  0.771  1.0
  P  P12  1  0.333  0.667  0.182  1.0
  P  P13  1  0.000  0.000  0.007  1.0
  P  P14  1  0.000  0.000  0.507  1.0
  P  P15  1  0.333  0.667  0.770  1.0
  P  P16  1  0.667  0.333  0.682  1.0
  P  P17  1  0.667  0.333  0.270  1.0
  O  O18  1  0.098  0.873  0.456  1.0
  O  O19  1  0.241  0.797  0.123  1.0
  O  O20  1  0.399  0.885  0.829  1.0
  O  O21  1  0.115  0.513  0.829  1.0
  O  O22  1  0.203  0.444  0.123  1.0
  O  O23  1  0.333  0.667  0.340  1.0
  O  O24  1  0.000  0.000  0.173  1.0
  O  O25  1  0.000  0.000  0.673  1.0
  O  O26  1  0.333  0.667  0.612  1.0
  O  O27  1  0.127  0.225  0.456  1.0
  O  O28  1  0.225  0.127  0.956  1.0
  O  O29  1  0.556  0.759  0.123  1.0
  O  O30  1  0.487  0.601  0.829  1.0
  O  O31  1  0.775  0.902  0.456  1.0
  O  O32  1  0.444  0.203  0.623  1.0
  O  O33  1  0.513  0.115  0.329  1.0
  O  O34  1  0.601  0.487  0.329  1.0
  O  O35  1  0.759  0.556  0.623  1.0
  O  O36  1  0.667  0.333  0.840  1.0
  O  O37  1  0.667  0.333  0.112  1.0
  O  O38  1  0.902  0.775  0.956  1.0
  O  O39  1  0.797  0.241  0.623  1.0
  O  O40  1  0.885  0.399  0.329  1.0
  O  O41  1  0.873  0.098  0.956  1.0
[/CIF]
.
The material structure described by LiCuPO4 crystallizes in the trigonal P31c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 trigonal pyramids. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Cu(1)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Cu(1)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Cu(1)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(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 Cu(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to three equivalent Cu(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one P(3) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.494
_cell_length_b   7.494
_cell_length_c   9.779
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   475.691
_cell_formula_units_Z   6
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  0.070  0.588  0.482  1.0
  Li  Li1  1  0.518  0.930  0.482  1.0
  Li  Li2  1  0.412  0.482  0.482  1.0
  Li  Li3  1  0.482  0.412  0.982  1.0
  Li  Li4  1  0.588  0.070  0.982  1.0
  Li  Li5  1  0.930  0.518  0.982  1.0
  Cu  Cu6  1  0.227  0.957  0.271  1.0
  Cu  Cu7  1  0.043  0.270  0.271  1.0
  Cu  Cu8  1  0.270  0.043  0.771  1.0
  Cu  Cu9  1  0.730  0.773  0.271  1.0
  Cu  Cu10  1  0.773  0.730  0.771  1.0
  Cu  Cu11  1  0.957  0.227  0.771  1.0
  P  P12  1  0.333  0.667  0.182  1.0
  P  P13  1  0.000  0.000  0.007  1.0
  P  P14  1  0.000  0.000  0.507  1.0
  P  P15  1  0.333  0.667  0.770  1.0
  P  P16  1  0.667  0.333  0.682  1.0
  P  P17  1  0.667  0.333  0.270  1.0
  O  O18  1  0.098  0.873  0.456  1.0
  O  O19  1  0.241  0.797  0.123  1.0
  O  O20  1  0.399  0.885  0.829  1.0
  O  O21  1  0.115  0.513  0.829  1.0
  O  O22  1  0.203  0.444  0.123  1.0
  O  O23  1  0.333  0.667  0.340  1.0
  O  O24  1  0.000  0.000  0.173  1.0
  O  O25  1  0.000  0.000  0.673  1.0
  O  O26  1  0.333  0.667  0.612  1.0
  O  O27  1  0.127  0.225  0.456  1.0
  O  O28  1  0.225  0.127  0.956  1.0
  O  O29  1  0.556  0.759  0.123  1.0
  O  O30  1  0.487  0.601  0.829  1.0
  O  O31  1  0.775  0.902  0.456  1.0
  O  O32  1  0.444  0.203  0.623  1.0
  O  O33  1  0.513  0.115  0.329  1.0
  O  O34  1  0.601  0.487  0.329  1.0
  O  O35  1  0.759  0.556  0.623  1.0
  O  O36  1  0.667  0.333  0.840  1.0
  O  O37  1  0.667  0.333  0.112  1.0
  O  O38  1  0.902  0.775  0.956  1.0
  O  O39  1  0.797  0.241  0.623  1.0
  O  O40  1  0.885  0.399  0.329  1.0
  O  O41  1  0.873  0.098  0.956  1.0
[/CIF]
.