The material described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and corners with five equivalent Cu(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, corners with five equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 three equivalent Cu(1)O5 trigonal bipyramids, corners with four equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 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 to one Li(1), two equivalent Cu(1), and one P(1) atom to form distorted corner-sharing OLiCu2P trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one 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   4.885
_cell_length_b   7.748
_cell_length_c   8.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.871
_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  0.430  0.512  0.194  1.0
  Li  Li1  1  0.430  0.012  0.306  1.0
  Li  Li2  1  0.930  0.988  0.694  1.0
  Li  Li3  1  0.930  0.488  0.806  1.0
  Cu  Cu4  1  0.953  0.842  0.046  1.0
  Cu  Cu5  1  0.953  0.342  0.454  1.0
  Cu  Cu6  1  0.453  0.658  0.546  1.0
  Cu  Cu7  1  0.453  0.158  0.954  1.0
  P  P8  1  0.985  0.257  0.075  1.0
  P  P9  1  0.985  0.757  0.425  1.0
  P  P10  1  0.485  0.243  0.575  1.0
  P  P11  1  0.485  0.743  0.925  1.0
  O  O12  1  0.254  0.361  0.047  1.0
  O  O13  1  0.317  0.735  0.080  1.0
  O  O14  1  0.120  0.068  0.092  1.0
  O  O15  1  0.811  0.310  0.214  1.0
  O  O16  1  0.811  0.810  0.286  1.0
  O  O17  1  0.120  0.568  0.408  1.0
  O  O18  1  0.317  0.235  0.420  1.0
  O  O19  1  0.254  0.861  0.453  1.0
  O  O20  1  0.754  0.139  0.547  1.0
  O  O21  1  0.817  0.765  0.580  1.0
  O  O22  1  0.620  0.432  0.592  1.0
  O  O23  1  0.311  0.190  0.714  1.0
  O  O24  1  0.311  0.690  0.786  1.0
  O  O25  1  0.620  0.932  0.908  1.0
  O  O26  1  0.817  0.265  0.920  1.0
  O  O27  1  0.754  0.639  0.953  1.0
[/CIF]
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The material described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and corners with five equivalent Cu(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, corners with five equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 three equivalent Cu(1)O5 trigonal bipyramids, corners with four equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 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 to one Li(1), two equivalent Cu(1), and one P(1) atom to form distorted corner-sharing OLiCu2P trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one 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   4.885
_cell_length_b   7.748
_cell_length_c   8.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.871
_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  0.430  0.512  0.194  1.0
  Li  Li1  1  0.430  0.012  0.306  1.0
  Li  Li2  1  0.930  0.988  0.694  1.0
  Li  Li3  1  0.930  0.488  0.806  1.0
  Cu  Cu4  1  0.953  0.842  0.046  1.0
  Cu  Cu5  1  0.953  0.342  0.454  1.0
  Cu  Cu6  1  0.453  0.658  0.546  1.0
  Cu  Cu7  1  0.453  0.158  0.954  1.0
  P  P8  1  0.985  0.257  0.075  1.0
  P  P9  1  0.985  0.757  0.425  1.0
  P  P10  1  0.485  0.243  0.575  1.0
  P  P11  1  0.485  0.743  0.925  1.0
  O  O12  1  0.254  0.361  0.047  1.0
  O  O13  1  0.317  0.735  0.080  1.0
  O  O14  1  0.120  0.068  0.092  1.0
  O  O15  1  0.811  0.310  0.214  1.0
  O  O16  1  0.811  0.810  0.286  1.0
  O  O17  1  0.120  0.568  0.408  1.0
  O  O18  1  0.317  0.235  0.420  1.0
  O  O19  1  0.254  0.861  0.453  1.0
  O  O20  1  0.754  0.139  0.547  1.0
  O  O21  1  0.817  0.765  0.580  1.0
  O  O22  1  0.620  0.432  0.592  1.0
  O  O23  1  0.311  0.190  0.714  1.0
  O  O24  1  0.311  0.690  0.786  1.0
  O  O25  1  0.620  0.932  0.908  1.0
  O  O26  1  0.817  0.265  0.920  1.0
  O  O27  1  0.754  0.639  0.953  1.0
[/CIF]
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