The crystal structure described by LiCuPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(6), one O(7), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(2), one O(4), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded to one O(1), one O(4), one O(8), and two equivalent O(5) atoms to form CuO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Cu(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   6.314
_cell_length_c   9.432
_cell_angle_alpha   73.243
_cell_angle_beta   83.381
_cell_angle_gamma   80.385
_symmetry_Int_Tables_number   1
_cell_volume   333.702
_cell_formula_units_Z   4
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  0.569  0.820  0.708  1.0
  Li  Li1  1  0.431  0.656  0.326  1.0
  Li  Li2  1  0.569  0.344  0.674  1.0
  Li  Li3  1  0.431  0.180  0.292  1.0
  Cu  Cu4  1  0.979  0.893  0.280  1.0
  Cu  Cu5  1  0.801  0.656  0.054  1.0
  Cu  Cu6  1  0.199  0.344  0.946  1.0
  Cu  Cu7  1  0.021  0.107  0.720  1.0
  P  P8  1  0.128  0.707  0.616  1.0
  P  P9  1  0.286  0.813  0.996  1.0
  P  P10  1  0.714  0.187  0.004  1.0
  P  P11  1  0.872  0.293  0.384  1.0
  O  O12  1  0.530  0.747  0.936  1.0
  O  O13  1  0.251  0.897  0.641  1.0
  O  O14  1  0.878  0.734  0.670  1.0
  O  O15  1  0.803  0.945  0.102  1.0
  O  O16  1  0.131  0.650  0.975  1.0
  O  O17  1  0.164  0.724  0.446  1.0
  O  O18  1  0.271  0.815  0.159  1.0
  O  O19  1  0.734  0.520  0.304  1.0
  O  O20  1  0.266  0.480  0.696  1.0
  O  O21  1  0.729  0.185  0.841  1.0
  O  O22  1  0.836  0.276  0.554  1.0
  O  O23  1  0.869  0.350  0.025  1.0
  O  O24  1  0.197  0.055  0.898  1.0
  O  O25  1  0.122  0.266  0.330  1.0
  O  O26  1  0.749  0.103  0.359  1.0
  O  O27  1  0.470  0.253  0.064  1.0
[/CIF]
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The crystal structure described by LiCuPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(6), one O(7), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(2), one O(4), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded to one O(1), one O(4), one O(8), and two equivalent O(5) atoms to form CuO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Cu(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   6.314
_cell_length_c   9.432
_cell_angle_alpha   73.243
_cell_angle_beta   83.381
_cell_angle_gamma   80.385
_symmetry_Int_Tables_number   1
_cell_volume   333.702
_cell_formula_units_Z   4
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  0.569  0.820  0.708  1.0
  Li  Li1  1  0.431  0.656  0.326  1.0
  Li  Li2  1  0.569  0.344  0.674  1.0
  Li  Li3  1  0.431  0.180  0.292  1.0
  Cu  Cu4  1  0.979  0.893  0.280  1.0
  Cu  Cu5  1  0.801  0.656  0.054  1.0
  Cu  Cu6  1  0.199  0.344  0.946  1.0
  Cu  Cu7  1  0.021  0.107  0.720  1.0
  P  P8  1  0.128  0.707  0.616  1.0
  P  P9  1  0.286  0.813  0.996  1.0
  P  P10  1  0.714  0.187  0.004  1.0
  P  P11  1  0.872  0.293  0.384  1.0
  O  O12  1  0.530  0.747  0.936  1.0
  O  O13  1  0.251  0.897  0.641  1.0
  O  O14  1  0.878  0.734  0.670  1.0
  O  O15  1  0.803  0.945  0.102  1.0
  O  O16  1  0.131  0.650  0.975  1.0
  O  O17  1  0.164  0.724  0.446  1.0
  O  O18  1  0.271  0.815  0.159  1.0
  O  O19  1  0.734  0.520  0.304  1.0
  O  O20  1  0.266  0.480  0.696  1.0
  O  O21  1  0.729  0.185  0.841  1.0
  O  O22  1  0.836  0.276  0.554  1.0
  O  O23  1  0.869  0.350  0.025  1.0
  O  O24  1  0.197  0.055  0.898  1.0
  O  O25  1  0.122  0.266  0.330  1.0
  O  O26  1  0.749  0.103  0.359  1.0
  O  O27  1  0.470  0.253  0.064  1.0
[/CIF]
.