The crystal structure described by LiCuPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a rectangular 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 distorted rectangular see-saw-like geometry to one O(1), 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 distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 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 T-shaped 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 CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.624
_cell_length_c   10.582
_cell_angle_alpha   71.016
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.267
_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  0.338  0.295  0.934  1.0
  Li  Li1  1  0.838  0.705  0.566  1.0
  Li  Li2  1  0.162  0.295  0.434  1.0
  Li  Li3  1  0.662  0.705  0.066  1.0
  Cu  Cu4  1  0.403  0.746  0.642  1.0
  Cu  Cu5  1  0.903  0.254  0.858  1.0
  Cu  Cu6  1  0.097  0.746  0.142  1.0
  Cu  Cu7  1  0.597  0.254  0.358  1.0
  P  P8  1  0.316  0.825  0.392  1.0
  P  P9  1  0.816  0.175  0.108  1.0
  P  P10  1  0.184  0.825  0.892  1.0
  P  P11  1  0.684  0.175  0.608  1.0
  O  O12  1  0.192  0.109  0.809  1.0
  O  O13  1  0.733  0.346  0.693  1.0
  O  O14  1  0.552  0.766  0.465  1.0
  O  O15  1  0.147  0.757  0.514  1.0
  O  O16  1  0.647  0.243  0.986  1.0
  O  O17  1  0.052  0.234  0.035  1.0
  O  O18  1  0.308  0.109  0.309  1.0
  O  O19  1  0.767  0.346  0.193  1.0
  O  O20  1  0.233  0.654  0.807  1.0
  O  O21  1  0.692  0.891  0.691  1.0
  O  O22  1  0.948  0.766  0.965  1.0
  O  O23  1  0.353  0.757  0.014  1.0
  O  O24  1  0.853  0.243  0.486  1.0
  O  O25  1  0.448  0.234  0.535  1.0
  O  O26  1  0.267  0.654  0.307  1.0
  O  O27  1  0.808  0.891  0.191  1.0
[/CIF]
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The crystal structure described by LiCuPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a rectangular 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 distorted rectangular see-saw-like geometry to one O(1), 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 distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 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 T-shaped 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 CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.624
_cell_length_c   10.582
_cell_angle_alpha   71.016
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.267
_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  0.338  0.295  0.934  1.0
  Li  Li1  1  0.838  0.705  0.566  1.0
  Li  Li2  1  0.162  0.295  0.434  1.0
  Li  Li3  1  0.662  0.705  0.066  1.0
  Cu  Cu4  1  0.403  0.746  0.642  1.0
  Cu  Cu5  1  0.903  0.254  0.858  1.0
  Cu  Cu6  1  0.097  0.746  0.142  1.0
  Cu  Cu7  1  0.597  0.254  0.358  1.0
  P  P8  1  0.316  0.825  0.392  1.0
  P  P9  1  0.816  0.175  0.108  1.0
  P  P10  1  0.184  0.825  0.892  1.0
  P  P11  1  0.684  0.175  0.608  1.0
  O  O12  1  0.192  0.109  0.809  1.0
  O  O13  1  0.733  0.346  0.693  1.0
  O  O14  1  0.552  0.766  0.465  1.0
  O  O15  1  0.147  0.757  0.514  1.0
  O  O16  1  0.647  0.243  0.986  1.0
  O  O17  1  0.052  0.234  0.035  1.0
  O  O18  1  0.308  0.109  0.309  1.0
  O  O19  1  0.767  0.346  0.193  1.0
  O  O20  1  0.233  0.654  0.807  1.0
  O  O21  1  0.692  0.891  0.691  1.0
  O  O22  1  0.948  0.766  0.965  1.0
  O  O23  1  0.353  0.757  0.014  1.0
  O  O24  1  0.853  0.243  0.486  1.0
  O  O25  1  0.448  0.234  0.535  1.0
  O  O26  1  0.267  0.654  0.307  1.0
  O  O27  1  0.808  0.891  0.191  1.0
[/CIF]
.