The compound described by LiCuPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six 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, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are two 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 to one Li(1), two equivalent Cu(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCu2P tetrahedra. is represented by the CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.904
_cell_length_b   4.904
_cell_length_c   6.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.444
_symmetry_Int_Tables_number   1
_cell_volume   141.372
_cell_formula_units_Z   2
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  0.674  0.326  0.750  1.0
  Li  Li1  1  0.326  0.674  0.250  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.653  0.347  0.250  1.0
  P  P5  1  0.347  0.653  0.750  1.0
  O  O6  1  0.760  0.240  0.046  1.0
  O  O7  1  0.760  0.240  0.454  1.0
  O  O8  1  0.311  0.243  0.250  1.0
  O  O9  1  0.243  0.311  0.750  1.0
  O  O10  1  0.757  0.689  0.250  1.0
  O  O11  1  0.689  0.757  0.750  1.0
  O  O12  1  0.240  0.760  0.954  1.0
  O  O13  1  0.240  0.760  0.546  1.0
[/CIF]
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The compound described by LiCuPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six 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, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are two 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 to one Li(1), two equivalent Cu(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCu2P tetrahedra. is represented by the CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.904
_cell_length_b   4.904
_cell_length_c   6.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.444
_symmetry_Int_Tables_number   1
_cell_volume   141.372
_cell_formula_units_Z   2
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  0.674  0.326  0.750  1.0
  Li  Li1  1  0.326  0.674  0.250  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.653  0.347  0.250  1.0
  P  P5  1  0.347  0.653  0.750  1.0
  O  O6  1  0.760  0.240  0.046  1.0
  O  O7  1  0.760  0.240  0.454  1.0
  O  O8  1  0.311  0.243  0.250  1.0
  O  O9  1  0.243  0.311  0.750  1.0
  O  O10  1  0.757  0.689  0.250  1.0
  O  O11  1  0.689  0.757  0.750  1.0
  O  O12  1  0.240  0.760  0.954  1.0
  O  O13  1  0.240  0.760  0.546  1.0
[/CIF]
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