The crystal 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 LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent 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 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 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 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 in a trigonal non-coplanar 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 trigonal non-coplanar 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   4.954
_cell_length_b   6.091
_cell_length_c   10.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.106
_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  0.992  0.725  0.570  1.0
  Li  Li1  1  0.492  0.225  0.930  1.0
  Li  Li2  1  0.992  0.775  0.070  1.0
  Li  Li3  1  0.492  0.275  0.430  1.0
  Cu  Cu4  1  0.485  0.974  0.673  1.0
  Cu  Cu5  1  0.985  0.474  0.827  1.0
  Cu  Cu6  1  0.485  0.526  0.173  1.0
  Cu  Cu7  1  0.985  0.026  0.327  1.0
  P  P8  1  0.997  0.231  0.586  1.0
  P  P9  1  0.497  0.731  0.914  1.0
  P  P10  1  0.997  0.269  0.086  1.0
  P  P11  1  0.497  0.769  0.414  1.0
  O  O12  1  0.394  0.748  0.548  1.0
  O  O13  1  0.310  0.218  0.588  1.0
  O  O14  1  0.908  0.443  0.654  1.0
  O  O15  1  0.885  0.019  0.647  1.0
  O  O16  1  0.385  0.519  0.853  1.0
  O  O17  1  0.408  0.943  0.846  1.0
  O  O18  1  0.810  0.718  0.912  1.0
  O  O19  1  0.894  0.248  0.952  1.0
  O  O20  1  0.394  0.752  0.048  1.0
  O  O21  1  0.310  0.282  0.088  1.0
  O  O22  1  0.908  0.057  0.154  1.0
  O  O23  1  0.885  0.481  0.147  1.0
  O  O24  1  0.385  0.981  0.353  1.0
  O  O25  1  0.408  0.557  0.346  1.0
  O  O26  1  0.810  0.782  0.412  1.0
  O  O27  1  0.894  0.252  0.452  1.0
[/CIF]
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The crystal 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 LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent 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 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 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 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 in a trigonal non-coplanar 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 trigonal non-coplanar 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   4.954
_cell_length_b   6.091
_cell_length_c   10.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.106
_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  0.992  0.725  0.570  1.0
  Li  Li1  1  0.492  0.225  0.930  1.0
  Li  Li2  1  0.992  0.775  0.070  1.0
  Li  Li3  1  0.492  0.275  0.430  1.0
  Cu  Cu4  1  0.485  0.974  0.673  1.0
  Cu  Cu5  1  0.985  0.474  0.827  1.0
  Cu  Cu6  1  0.485  0.526  0.173  1.0
  Cu  Cu7  1  0.985  0.026  0.327  1.0
  P  P8  1  0.997  0.231  0.586  1.0
  P  P9  1  0.497  0.731  0.914  1.0
  P  P10  1  0.997  0.269  0.086  1.0
  P  P11  1  0.497  0.769  0.414  1.0
  O  O12  1  0.394  0.748  0.548  1.0
  O  O13  1  0.310  0.218  0.588  1.0
  O  O14  1  0.908  0.443  0.654  1.0
  O  O15  1  0.885  0.019  0.647  1.0
  O  O16  1  0.385  0.519  0.853  1.0
  O  O17  1  0.408  0.943  0.846  1.0
  O  O18  1  0.810  0.718  0.912  1.0
  O  O19  1  0.894  0.248  0.952  1.0
  O  O20  1  0.394  0.752  0.048  1.0
  O  O21  1  0.310  0.282  0.088  1.0
  O  O22  1  0.908  0.057  0.154  1.0
  O  O23  1  0.885  0.481  0.147  1.0
  O  O24  1  0.385  0.981  0.353  1.0
  O  O25  1  0.408  0.557  0.346  1.0
  O  O26  1  0.810  0.782  0.412  1.0
  O  O27  1  0.894  0.252  0.452  1.0
[/CIF]
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