The material described by Li2CuPO4 crystallizes in the orthorhombic Pnma 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 Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. 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 eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. 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 trigonal pyramids. 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 card [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   6.228
_cell_length_c   10.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.388
_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  0.806  0.002  0.339  1.0
  Li  Li1  1  0.694  0.002  0.839  1.0
  Li  Li2  1  0.806  0.498  0.339  1.0
  Li  Li3  1  0.694  0.498  0.839  1.0
  Li  Li4  1  0.194  0.998  0.661  1.0
  Li  Li5  1  0.306  0.998  0.161  1.0
  Li  Li6  1  0.194  0.502  0.661  1.0
  Li  Li7  1  0.306  0.502  0.161  1.0
  Cu  Cu8  1  0.247  0.750  0.392  1.0
  Cu  Cu9  1  0.253  0.750  0.892  1.0
  Cu  Cu10  1  0.747  0.250  0.108  1.0
  Cu  Cu11  1  0.753  0.250  0.608  1.0
  P  P12  1  0.186  0.250  0.913  1.0
  P  P13  1  0.314  0.250  0.413  1.0
  P  P14  1  0.686  0.750  0.587  1.0
  P  P15  1  0.814  0.750  0.087  1.0
  O  O16  1  0.762  0.750  0.447  1.0
  O  O17  1  0.111  0.750  0.101  1.0
  O  O18  1  0.802  0.950  0.658  1.0
  O  O19  1  0.611  0.250  0.399  1.0
  O  O20  1  0.302  0.050  0.842  1.0
  O  O21  1  0.389  0.750  0.601  1.0
  O  O22  1  0.889  0.250  0.899  1.0
  O  O23  1  0.238  0.250  0.553  1.0
  O  O24  1  0.198  0.050  0.342  1.0
  O  O25  1  0.262  0.250  0.053  1.0
  O  O26  1  0.302  0.450  0.842  1.0
  O  O27  1  0.198  0.450  0.342  1.0
  O  O28  1  0.802  0.550  0.658  1.0
  O  O29  1  0.698  0.550  0.158  1.0
  O  O30  1  0.738  0.750  0.947  1.0
  O  O31  1  0.698  0.950  0.158  1.0
[/CIF]
.
The material described by Li2CuPO4 crystallizes in the orthorhombic Pnma 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 Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. 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 eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. 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 trigonal pyramids. 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 card [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   6.228
_cell_length_c   10.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.388
_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  0.806  0.002  0.339  1.0
  Li  Li1  1  0.694  0.002  0.839  1.0
  Li  Li2  1  0.806  0.498  0.339  1.0
  Li  Li3  1  0.694  0.498  0.839  1.0
  Li  Li4  1  0.194  0.998  0.661  1.0
  Li  Li5  1  0.306  0.998  0.161  1.0
  Li  Li6  1  0.194  0.502  0.661  1.0
  Li  Li7  1  0.306  0.502  0.161  1.0
  Cu  Cu8  1  0.247  0.750  0.392  1.0
  Cu  Cu9  1  0.253  0.750  0.892  1.0
  Cu  Cu10  1  0.747  0.250  0.108  1.0
  Cu  Cu11  1  0.753  0.250  0.608  1.0
  P  P12  1  0.186  0.250  0.913  1.0
  P  P13  1  0.314  0.250  0.413  1.0
  P  P14  1  0.686  0.750  0.587  1.0
  P  P15  1  0.814  0.750  0.087  1.0
  O  O16  1  0.762  0.750  0.447  1.0
  O  O17  1  0.111  0.750  0.101  1.0
  O  O18  1  0.802  0.950  0.658  1.0
  O  O19  1  0.611  0.250  0.399  1.0
  O  O20  1  0.302  0.050  0.842  1.0
  O  O21  1  0.389  0.750  0.601  1.0
  O  O22  1  0.889  0.250  0.899  1.0
  O  O23  1  0.238  0.250  0.553  1.0
  O  O24  1  0.198  0.050  0.342  1.0
  O  O25  1  0.262  0.250  0.053  1.0
  O  O26  1  0.302  0.450  0.842  1.0
  O  O27  1  0.198  0.450  0.342  1.0
  O  O28  1  0.802  0.550  0.658  1.0
  O  O29  1  0.698  0.550  0.158  1.0
  O  O30  1  0.738  0.750  0.947  1.0
  O  O31  1  0.698  0.950  0.158  1.0
[/CIF]
.