The compound described by LiCuPO4 crystallizes in the orthorhombic Fdd2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2CuP trigonal pyramids. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.318
_cell_length_b   6.134
_cell_length_c   5.604
_cell_angle_alpha   76.985
_cell_angle_beta   54.760
_cell_angle_gamma   48.255
_symmetry_Int_Tables_number   1
_cell_volume   147.970
_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  0.183  0.817  1.0
  Li  Li1  1  0.067  0.433  0.067  1.0
  Cu  Cu2  1  0.719  0.781  0.719  1.0
  Cu  Cu3  1  0.469  0.531  0.469  1.0
  P  P4  1  0.117  0.883  0.117  1.0
  P  P5  1  0.367  0.133  0.367  1.0
  O  O6  1  0.401  0.264  0.530  1.0
  O  O7  1  0.530  0.804  0.401  1.0
  O  O8  1  0.446  0.720  0.986  1.0
  O  O9  1  0.986  0.849  0.446  1.0
  O  O10  1  0.515  0.132  0.026  1.0
  O  O11  1  0.923  0.224  0.118  1.0
  O  O12  1  0.118  0.735  0.923  1.0
  O  O13  1  0.026  0.327  0.515  1.0
[/CIF]
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The compound described by LiCuPO4 crystallizes in the orthorhombic Fdd2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2CuP trigonal pyramids. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.318
_cell_length_b   6.134
_cell_length_c   5.604
_cell_angle_alpha   76.985
_cell_angle_beta   54.760
_cell_angle_gamma   48.255
_symmetry_Int_Tables_number   1
_cell_volume   147.970
_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  0.183  0.817  1.0
  Li  Li1  1  0.067  0.433  0.067  1.0
  Cu  Cu2  1  0.719  0.781  0.719  1.0
  Cu  Cu3  1  0.469  0.531  0.469  1.0
  P  P4  1  0.117  0.883  0.117  1.0
  P  P5  1  0.367  0.133  0.367  1.0
  O  O6  1  0.401  0.264  0.530  1.0
  O  O7  1  0.530  0.804  0.401  1.0
  O  O8  1  0.446  0.720  0.986  1.0
  O  O9  1  0.986  0.849  0.446  1.0
  O  O10  1  0.515  0.132  0.026  1.0
  O  O11  1  0.923  0.224  0.118  1.0
  O  O12  1  0.118  0.735  0.923  1.0
  O  O13  1  0.026  0.327  0.515  1.0
[/CIF]
.