The material described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. Cu(1) is bonded in a distorted 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 trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar 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   5.657
_cell_length_b   7.595
_cell_length_c   8.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.009
_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  0.715  0.950  0.769  1.0
  Li  Li1  1  0.215  0.550  0.269  1.0
  Li  Li2  1  0.715  0.450  0.731  1.0
  Li  Li3  1  0.215  0.050  0.231  1.0
  Cu  Cu4  1  0.219  0.220  0.579  1.0
  Cu  Cu5  1  0.719  0.280  0.079  1.0
  Cu  Cu6  1  0.219  0.720  0.921  1.0
  Cu  Cu7  1  0.719  0.780  0.421  1.0
  P  P8  1  0.724  0.191  0.449  1.0
  P  P9  1  0.224  0.309  0.949  1.0
  P  P10  1  0.724  0.691  0.051  1.0
  P  P11  1  0.224  0.809  0.551  1.0
  O  O12  1  0.686  0.008  0.535  1.0
  O  O13  1  0.485  0.288  0.430  1.0
  O  O14  1  0.848  0.169  0.277  1.0
  O  O15  1  0.884  0.300  0.570  1.0
  O  O16  1  0.384  0.200  0.070  1.0
  O  O17  1  0.348  0.331  0.777  1.0
  O  O18  1  0.985  0.212  0.930  1.0
  O  O19  1  0.186  0.492  0.035  1.0
  O  O20  1  0.686  0.508  0.965  1.0
  O  O21  1  0.485  0.788  0.070  1.0
  O  O22  1  0.848  0.669  0.223  1.0
  O  O23  1  0.884  0.800  0.930  1.0
  O  O24  1  0.384  0.700  0.430  1.0
  O  O25  1  0.348  0.831  0.723  1.0
  O  O26  1  0.985  0.712  0.570  1.0
  O  O27  1  0.186  0.992  0.465  1.0
[/CIF]
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The material described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. Cu(1) is bonded in a distorted 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 trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar 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   5.657
_cell_length_b   7.595
_cell_length_c   8.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.009
_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  0.715  0.950  0.769  1.0
  Li  Li1  1  0.215  0.550  0.269  1.0
  Li  Li2  1  0.715  0.450  0.731  1.0
  Li  Li3  1  0.215  0.050  0.231  1.0
  Cu  Cu4  1  0.219  0.220  0.579  1.0
  Cu  Cu5  1  0.719  0.280  0.079  1.0
  Cu  Cu6  1  0.219  0.720  0.921  1.0
  Cu  Cu7  1  0.719  0.780  0.421  1.0
  P  P8  1  0.724  0.191  0.449  1.0
  P  P9  1  0.224  0.309  0.949  1.0
  P  P10  1  0.724  0.691  0.051  1.0
  P  P11  1  0.224  0.809  0.551  1.0
  O  O12  1  0.686  0.008  0.535  1.0
  O  O13  1  0.485  0.288  0.430  1.0
  O  O14  1  0.848  0.169  0.277  1.0
  O  O15  1  0.884  0.300  0.570  1.0
  O  O16  1  0.384  0.200  0.070  1.0
  O  O17  1  0.348  0.331  0.777  1.0
  O  O18  1  0.985  0.212  0.930  1.0
  O  O19  1  0.186  0.492  0.035  1.0
  O  O20  1  0.686  0.508  0.965  1.0
  O  O21  1  0.485  0.788  0.070  1.0
  O  O22  1  0.848  0.669  0.223  1.0
  O  O23  1  0.884  0.800  0.930  1.0
  O  O24  1  0.384  0.700  0.430  1.0
  O  O25  1  0.348  0.831  0.723  1.0
  O  O26  1  0.985  0.712  0.570  1.0
  O  O27  1  0.186  0.992  0.465  1.0
[/CIF]
.