The structure described by Li2CuPO4 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 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. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CuO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three 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 to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.309
_cell_length_c   6.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.885
_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  0.999  0.324  0.750  1.0
  Li  Li1  1  0.499  0.676  0.750  1.0
  Li  Li2  1  0.999  0.324  0.250  1.0
  Li  Li3  1  0.499  0.676  0.250  1.0
  Cu  Cu4  1  0.498  0.191  0.500  1.0
  Cu  Cu5  1  0.998  0.809  0.000  1.0
  P  P6  1  0.503  0.178  0.000  1.0
  P  P7  1  0.003  0.822  0.500  1.0
  O  O8  1  0.890  0.683  0.702  1.0
  O  O9  1  0.390  0.317  0.202  1.0
  O  O10  1  0.308  0.804  0.500  1.0
  O  O11  1  0.414  0.897  0.000  1.0
  O  O12  1  0.808  0.196  0.000  1.0
  O  O13  1  0.890  0.683  0.298  1.0
  O  O14  1  0.914  0.103  0.500  1.0
  O  O15  1  0.390  0.317  0.798  1.0
[/CIF]
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The structure described by Li2CuPO4 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 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. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CuO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three 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 to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.309
_cell_length_c   6.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.885
_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  0.999  0.324  0.750  1.0
  Li  Li1  1  0.499  0.676  0.750  1.0
  Li  Li2  1  0.999  0.324  0.250  1.0
  Li  Li3  1  0.499  0.676  0.250  1.0
  Cu  Cu4  1  0.498  0.191  0.500  1.0
  Cu  Cu5  1  0.998  0.809  0.000  1.0
  P  P6  1  0.503  0.178  0.000  1.0
  P  P7  1  0.003  0.822  0.500  1.0
  O  O8  1  0.890  0.683  0.702  1.0
  O  O9  1  0.390  0.317  0.202  1.0
  O  O10  1  0.308  0.804  0.500  1.0
  O  O11  1  0.414  0.897  0.000  1.0
  O  O12  1  0.808  0.196  0.000  1.0
  O  O13  1  0.890  0.683  0.298  1.0
  O  O14  1  0.914  0.103  0.500  1.0
  O  O15  1  0.390  0.317  0.798  1.0
[/CIF]
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