The crystal structure described by LiCuPO4 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-74°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent 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   4.267
_cell_length_b   4.583
_cell_length_c   15.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.433
_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  0.000  0.750  0.247  1.0
  Li  Li1  1  0.000  0.250  0.753  1.0
  Li  Li2  1  0.500  0.250  0.253  1.0
  Li  Li3  1  0.500  0.750  0.747  1.0
  Cu  Cu4  1  0.000  0.250  0.071  1.0
  Cu  Cu5  1  0.000  0.750  0.929  1.0
  Cu  Cu6  1  0.500  0.750  0.429  1.0
  Cu  Cu7  1  0.500  0.250  0.571  1.0
  P  P8  1  0.000  0.250  0.386  1.0
  P  P9  1  0.000  0.750  0.614  1.0
  P  P10  1  0.500  0.250  0.886  1.0
  P  P11  1  0.500  0.750  0.114  1.0
  O  O12  1  0.190  0.467  0.328  1.0
  O  O13  1  0.190  0.967  0.672  1.0
  O  O14  1  0.266  0.578  0.054  1.0
  O  O15  1  0.266  0.078  0.946  1.0
  O  O16  1  0.234  0.078  0.446  1.0
  O  O17  1  0.234  0.578  0.554  1.0
  O  O18  1  0.310  0.967  0.172  1.0
  O  O19  1  0.310  0.467  0.828  1.0
  O  O20  1  0.690  0.533  0.172  1.0
  O  O21  1  0.690  0.033  0.828  1.0
  O  O22  1  0.766  0.922  0.554  1.0
  O  O23  1  0.766  0.422  0.446  1.0
  O  O24  1  0.734  0.922  0.054  1.0
  O  O25  1  0.734  0.422  0.946  1.0
  O  O26  1  0.810  0.033  0.328  1.0
  O  O27  1  0.810  0.533  0.672  1.0
[/CIF]
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The crystal structure described by LiCuPO4 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-74°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent 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   4.267
_cell_length_b   4.583
_cell_length_c   15.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.433
_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  0.000  0.750  0.247  1.0
  Li  Li1  1  0.000  0.250  0.753  1.0
  Li  Li2  1  0.500  0.250  0.253  1.0
  Li  Li3  1  0.500  0.750  0.747  1.0
  Cu  Cu4  1  0.000  0.250  0.071  1.0
  Cu  Cu5  1  0.000  0.750  0.929  1.0
  Cu  Cu6  1  0.500  0.750  0.429  1.0
  Cu  Cu7  1  0.500  0.250  0.571  1.0
  P  P8  1  0.000  0.250  0.386  1.0
  P  P9  1  0.000  0.750  0.614  1.0
  P  P10  1  0.500  0.250  0.886  1.0
  P  P11  1  0.500  0.750  0.114  1.0
  O  O12  1  0.190  0.467  0.328  1.0
  O  O13  1  0.190  0.967  0.672  1.0
  O  O14  1  0.266  0.578  0.054  1.0
  O  O15  1  0.266  0.078  0.946  1.0
  O  O16  1  0.234  0.078  0.446  1.0
  O  O17  1  0.234  0.578  0.554  1.0
  O  O18  1  0.310  0.967  0.172  1.0
  O  O19  1  0.310  0.467  0.828  1.0
  O  O20  1  0.690  0.533  0.172  1.0
  O  O21  1  0.690  0.033  0.828  1.0
  O  O22  1  0.766  0.922  0.554  1.0
  O  O23  1  0.766  0.422  0.446  1.0
  O  O24  1  0.734  0.922  0.054  1.0
  O  O25  1  0.734  0.422  0.946  1.0
  O  O26  1  0.810  0.033  0.328  1.0
  O  O27  1  0.810  0.533  0.672  1.0
[/CIF]
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