The material structure described by LiCu2PO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent 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 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.532
_cell_length_c   6.139
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.882
_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  0.876  0.338  0.000  1.0
  Li  Li1  1  0.376  0.662  0.500  1.0
  Cu  Cu2  1  0.870  0.846  0.248  1.0
  Cu  Cu3  1  0.370  0.154  0.252  1.0
  Cu  Cu4  1  0.370  0.154  0.748  1.0
  Cu  Cu5  1  0.870  0.846  0.752  1.0
  P  P6  1  0.375  0.662  0.000  1.0
  P  P7  1  0.875  0.338  0.500  1.0
  O  O8  1  0.075  0.646  0.000  1.0
  O  O9  1  0.497  0.404  0.000  1.0
  O  O10  1  0.468  0.799  0.210  1.0
  O  O11  1  0.968  0.201  0.290  1.0
  O  O12  1  0.575  0.354  0.500  1.0
  O  O13  1  0.997  0.596  0.500  1.0
  O  O14  1  0.968  0.201  0.710  1.0
  O  O15  1  0.468  0.799  0.790  1.0
[/CIF]
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The material structure described by LiCu2PO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent 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 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.532
_cell_length_c   6.139
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.882
_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  0.876  0.338  0.000  1.0
  Li  Li1  1  0.376  0.662  0.500  1.0
  Cu  Cu2  1  0.870  0.846  0.248  1.0
  Cu  Cu3  1  0.370  0.154  0.252  1.0
  Cu  Cu4  1  0.370  0.154  0.748  1.0
  Cu  Cu5  1  0.870  0.846  0.752  1.0
  P  P6  1  0.375  0.662  0.000  1.0
  P  P7  1  0.875  0.338  0.500  1.0
  O  O8  1  0.075  0.646  0.000  1.0
  O  O9  1  0.497  0.404  0.000  1.0
  O  O10  1  0.468  0.799  0.210  1.0
  O  O11  1  0.968  0.201  0.290  1.0
  O  O12  1  0.575  0.354  0.500  1.0
  O  O13  1  0.997  0.596  0.500  1.0
  O  O14  1  0.968  0.201  0.710  1.0
  O  O15  1  0.468  0.799  0.790  1.0
[/CIF]
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