The structure 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 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Cu(1)O4 tetrahedra. 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 distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 3-coordinate 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   5.214
_cell_length_b   6.104
_cell_length_c   10.646
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.814
_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  0.300  0.518  0.827  1.0
  Li  Li1  1  0.700  0.018  0.173  1.0
  Li  Li2  1  0.200  0.518  0.327  1.0
  Li  Li3  1  0.800  0.018  0.673  1.0
  Cu  Cu4  1  0.182  0.746  0.585  1.0
  Cu  Cu5  1  0.818  0.246  0.415  1.0
  Cu  Cu6  1  0.318  0.746  0.085  1.0
  Cu  Cu7  1  0.682  0.246  0.915  1.0
  P  P8  1  0.805  0.748  0.928  1.0
  P  P9  1  0.305  0.248  0.572  1.0
  P  P10  1  0.695  0.748  0.428  1.0
  P  P11  1  0.195  0.248  0.072  1.0
  O  O12  1  0.774  0.954  0.350  1.0
  O  O13  1  0.600  0.225  0.570  1.0
  O  O14  1  0.682  0.546  0.860  1.0
  O  O15  1  0.226  0.454  0.650  1.0
  O  O16  1  0.797  0.763  0.564  1.0
  O  O17  1  0.818  0.546  0.360  1.0
  O  O18  1  0.274  0.454  0.150  1.0
  O  O19  1  0.297  0.263  0.936  1.0
  O  O20  1  0.900  0.225  0.070  1.0
  O  O21  1  0.100  0.725  0.930  1.0
  O  O22  1  0.203  0.263  0.436  1.0
  O  O23  1  0.318  0.046  0.140  1.0
  O  O24  1  0.182  0.046  0.640  1.0
  O  O25  1  0.726  0.954  0.850  1.0
  O  O26  1  0.400  0.725  0.430  1.0
  O  O27  1  0.703  0.763  0.064  1.0
[/CIF]
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The structure 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 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Cu(1)O4 tetrahedra. 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 distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 3-coordinate 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   5.214
_cell_length_b   6.104
_cell_length_c   10.646
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.814
_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  0.300  0.518  0.827  1.0
  Li  Li1  1  0.700  0.018  0.173  1.0
  Li  Li2  1  0.200  0.518  0.327  1.0
  Li  Li3  1  0.800  0.018  0.673  1.0
  Cu  Cu4  1  0.182  0.746  0.585  1.0
  Cu  Cu5  1  0.818  0.246  0.415  1.0
  Cu  Cu6  1  0.318  0.746  0.085  1.0
  Cu  Cu7  1  0.682  0.246  0.915  1.0
  P  P8  1  0.805  0.748  0.928  1.0
  P  P9  1  0.305  0.248  0.572  1.0
  P  P10  1  0.695  0.748  0.428  1.0
  P  P11  1  0.195  0.248  0.072  1.0
  O  O12  1  0.774  0.954  0.350  1.0
  O  O13  1  0.600  0.225  0.570  1.0
  O  O14  1  0.682  0.546  0.860  1.0
  O  O15  1  0.226  0.454  0.650  1.0
  O  O16  1  0.797  0.763  0.564  1.0
  O  O17  1  0.818  0.546  0.360  1.0
  O  O18  1  0.274  0.454  0.150  1.0
  O  O19  1  0.297  0.263  0.936  1.0
  O  O20  1  0.900  0.225  0.070  1.0
  O  O21  1  0.100  0.725  0.930  1.0
  O  O22  1  0.203  0.263  0.436  1.0
  O  O23  1  0.318  0.046  0.140  1.0
  O  O24  1  0.182  0.046  0.640  1.0
  O  O25  1  0.726  0.954  0.850  1.0
  O  O26  1  0.400  0.725  0.430  1.0
  O  O27  1  0.703  0.763  0.064  1.0
[/CIF]
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