The material structure described by LiCuPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and  an edgeedge with one Li(1)O4 trigonal pyramid. Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 2-coordinate geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.092
_cell_length_b   5.541
_cell_length_c   10.556
_cell_angle_alpha   61.626
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.491
_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  0.361  0.224  0.930  1.0
  Li  Li1  1  0.861  0.776  0.570  1.0
  Li  Li2  1  0.139  0.224  0.430  1.0
  Li  Li3  1  0.639  0.776  0.070  1.0
  Cu  Cu4  1  0.386  0.795  0.358  1.0
  Cu  Cu5  1  0.886  0.205  0.142  1.0
  Cu  Cu6  1  0.114  0.795  0.858  1.0
  Cu  Cu7  1  0.614  0.205  0.642  1.0
  P  P8  1  0.353  0.643  0.633  1.0
  P  P9  1  0.853  0.357  0.867  1.0
  P  P10  1  0.147  0.643  0.133  1.0
  P  P11  1  0.647  0.357  0.367  1.0
  O  O12  1  0.360  0.322  0.723  1.0
  O  O13  1  0.845  0.235  0.763  1.0
  O  O14  1  0.562  0.728  0.534  1.0
  O  O15  1  0.165  0.762  0.517  1.0
  O  O16  1  0.665  0.238  0.983  1.0
  O  O17  1  0.062  0.272  0.966  1.0
  O  O18  1  0.140  0.322  0.223  1.0
  O  O19  1  0.655  0.235  0.263  1.0
  O  O20  1  0.345  0.765  0.737  1.0
  O  O21  1  0.860  0.678  0.777  1.0
  O  O22  1  0.938  0.728  0.034  1.0
  O  O23  1  0.335  0.762  0.017  1.0
  O  O24  1  0.835  0.238  0.483  1.0
  O  O25  1  0.438  0.272  0.466  1.0
  O  O26  1  0.155  0.765  0.237  1.0
  O  O27  1  0.640  0.678  0.277  1.0
[/CIF]
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The material structure described by LiCuPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and  an edgeedge with one Li(1)O4 trigonal pyramid. Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 2-coordinate geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.092
_cell_length_b   5.541
_cell_length_c   10.556
_cell_angle_alpha   61.626
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.491
_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  0.361  0.224  0.930  1.0
  Li  Li1  1  0.861  0.776  0.570  1.0
  Li  Li2  1  0.139  0.224  0.430  1.0
  Li  Li3  1  0.639  0.776  0.070  1.0
  Cu  Cu4  1  0.386  0.795  0.358  1.0
  Cu  Cu5  1  0.886  0.205  0.142  1.0
  Cu  Cu6  1  0.114  0.795  0.858  1.0
  Cu  Cu7  1  0.614  0.205  0.642  1.0
  P  P8  1  0.353  0.643  0.633  1.0
  P  P9  1  0.853  0.357  0.867  1.0
  P  P10  1  0.147  0.643  0.133  1.0
  P  P11  1  0.647  0.357  0.367  1.0
  O  O12  1  0.360  0.322  0.723  1.0
  O  O13  1  0.845  0.235  0.763  1.0
  O  O14  1  0.562  0.728  0.534  1.0
  O  O15  1  0.165  0.762  0.517  1.0
  O  O16  1  0.665  0.238  0.983  1.0
  O  O17  1  0.062  0.272  0.966  1.0
  O  O18  1  0.140  0.322  0.223  1.0
  O  O19  1  0.655  0.235  0.263  1.0
  O  O20  1  0.345  0.765  0.737  1.0
  O  O21  1  0.860  0.678  0.777  1.0
  O  O22  1  0.938  0.728  0.034  1.0
  O  O23  1  0.335  0.762  0.017  1.0
  O  O24  1  0.835  0.238  0.483  1.0
  O  O25  1  0.438  0.272  0.466  1.0
  O  O26  1  0.155  0.765  0.237  1.0
  O  O27  1  0.640  0.678  0.277  1.0
[/CIF]
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