The compound described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(1) atoms. 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 see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), 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   5.843
_cell_length_b   5.989
_cell_length_c   9.925
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.339
_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  0.364  0.925  0.053  1.0
  Li  Li1  1  0.864  0.425  0.447  1.0
  Li  Li2  1  0.136  0.925  0.553  1.0
  Li  Li3  1  0.636  0.425  0.947  1.0
  Cu  Cu4  1  0.881  0.930  0.121  1.0
  Cu  Cu5  1  0.381  0.430  0.379  1.0
  Cu  Cu6  1  0.619  0.930  0.621  1.0
  Cu  Cu7  1  0.119  0.430  0.879  1.0
  P  P8  1  0.149  0.541  0.130  1.0
  P  P9  1  0.649  0.041  0.370  1.0
  P  P10  1  0.351  0.541  0.630  1.0
  P  P11  1  0.851  0.041  0.870  1.0
  O  O12  1  0.347  0.534  0.022  1.0
  O  O13  1  0.931  0.507  0.040  1.0
  O  O14  1  0.668  0.855  0.263  1.0
  O  O15  1  0.649  0.276  0.304  1.0
  O  O16  1  0.149  0.776  0.196  1.0
  O  O17  1  0.168  0.355  0.237  1.0
  O  O18  1  0.431  0.007  0.460  1.0
  O  O19  1  0.847  0.034  0.478  1.0
  O  O20  1  0.153  0.534  0.522  1.0
  O  O21  1  0.569  0.507  0.540  1.0
  O  O22  1  0.832  0.855  0.763  1.0
  O  O23  1  0.851  0.276  0.804  1.0
  O  O24  1  0.351  0.776  0.696  1.0
  O  O25  1  0.332  0.355  0.737  1.0
  O  O26  1  0.069  0.007  0.960  1.0
  O  O27  1  0.653  0.034  0.978  1.0
[/CIF]
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The compound described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(1) atoms. 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 see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), 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   5.843
_cell_length_b   5.989
_cell_length_c   9.925
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.339
_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  0.364  0.925  0.053  1.0
  Li  Li1  1  0.864  0.425  0.447  1.0
  Li  Li2  1  0.136  0.925  0.553  1.0
  Li  Li3  1  0.636  0.425  0.947  1.0
  Cu  Cu4  1  0.881  0.930  0.121  1.0
  Cu  Cu5  1  0.381  0.430  0.379  1.0
  Cu  Cu6  1  0.619  0.930  0.621  1.0
  Cu  Cu7  1  0.119  0.430  0.879  1.0
  P  P8  1  0.149  0.541  0.130  1.0
  P  P9  1  0.649  0.041  0.370  1.0
  P  P10  1  0.351  0.541  0.630  1.0
  P  P11  1  0.851  0.041  0.870  1.0
  O  O12  1  0.347  0.534  0.022  1.0
  O  O13  1  0.931  0.507  0.040  1.0
  O  O14  1  0.668  0.855  0.263  1.0
  O  O15  1  0.649  0.276  0.304  1.0
  O  O16  1  0.149  0.776  0.196  1.0
  O  O17  1  0.168  0.355  0.237  1.0
  O  O18  1  0.431  0.007  0.460  1.0
  O  O19  1  0.847  0.034  0.478  1.0
  O  O20  1  0.153  0.534  0.522  1.0
  O  O21  1  0.569  0.507  0.540  1.0
  O  O22  1  0.832  0.855  0.763  1.0
  O  O23  1  0.851  0.276  0.804  1.0
  O  O24  1  0.351  0.776  0.696  1.0
  O  O25  1  0.332  0.355  0.737  1.0
  O  O26  1  0.069  0.007  0.960  1.0
  O  O27  1  0.653  0.034  0.978  1.0
[/CIF]
.