The compound described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(4) and two equivalent O(2) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form CuO5 square pyramids that share corners with two equivalent Cu(1)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids and  an edgeedge with one Cu(1)O5 square pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(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 corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one 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   4.861
_cell_length_b   7.660
_cell_length_c   8.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.062
_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  0.962  0.041  0.630  1.0
  Li  Li1  1  0.462  0.459  0.130  1.0
  Li  Li2  1  0.962  0.541  0.870  1.0
  Li  Li3  1  0.462  0.959  0.370  1.0
  Cu  Cu4  1  0.965  0.165  0.042  1.0
  Cu  Cu5  1  0.465  0.335  0.542  1.0
  Cu  Cu6  1  0.965  0.665  0.458  1.0
  Cu  Cu7  1  0.465  0.835  0.958  1.0
  P  P8  1  0.558  0.229  0.855  1.0
  P  P9  1  0.058  0.271  0.355  1.0
  P  P10  1  0.558  0.729  0.645  1.0
  P  P11  1  0.058  0.771  0.145  1.0
  O  O12  1  0.665  0.054  0.932  1.0
  O  O13  1  0.205  0.136  0.461  1.0
  O  O14  1  0.248  0.251  0.849  1.0
  O  O15  1  0.687  0.226  0.696  1.0
  O  O16  1  0.187  0.274  0.196  1.0
  O  O17  1  0.748  0.249  0.349  1.0
  O  O18  1  0.705  0.364  0.961  1.0
  O  O19  1  0.165  0.446  0.432  1.0
  O  O20  1  0.665  0.554  0.568  1.0
  O  O21  1  0.205  0.636  0.039  1.0
  O  O22  1  0.248  0.751  0.651  1.0
  O  O23  1  0.687  0.726  0.804  1.0
  O  O24  1  0.187  0.774  0.304  1.0
  O  O25  1  0.748  0.749  0.151  1.0
  O  O26  1  0.705  0.864  0.539  1.0
  O  O27  1  0.165  0.946  0.068  1.0
[/CIF]
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The compound described by LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(4) and two equivalent O(2) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form CuO5 square pyramids that share corners with two equivalent Cu(1)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids and  an edgeedge with one Cu(1)O5 square pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(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 corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one 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   4.861
_cell_length_b   7.660
_cell_length_c   8.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.062
_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  0.962  0.041  0.630  1.0
  Li  Li1  1  0.462  0.459  0.130  1.0
  Li  Li2  1  0.962  0.541  0.870  1.0
  Li  Li3  1  0.462  0.959  0.370  1.0
  Cu  Cu4  1  0.965  0.165  0.042  1.0
  Cu  Cu5  1  0.465  0.335  0.542  1.0
  Cu  Cu6  1  0.965  0.665  0.458  1.0
  Cu  Cu7  1  0.465  0.835  0.958  1.0
  P  P8  1  0.558  0.229  0.855  1.0
  P  P9  1  0.058  0.271  0.355  1.0
  P  P10  1  0.558  0.729  0.645  1.0
  P  P11  1  0.058  0.771  0.145  1.0
  O  O12  1  0.665  0.054  0.932  1.0
  O  O13  1  0.205  0.136  0.461  1.0
  O  O14  1  0.248  0.251  0.849  1.0
  O  O15  1  0.687  0.226  0.696  1.0
  O  O16  1  0.187  0.274  0.196  1.0
  O  O17  1  0.748  0.249  0.349  1.0
  O  O18  1  0.705  0.364  0.961  1.0
  O  O19  1  0.165  0.446  0.432  1.0
  O  O20  1  0.665  0.554  0.568  1.0
  O  O21  1  0.205  0.636  0.039  1.0
  O  O22  1  0.248  0.751  0.651  1.0
  O  O23  1  0.687  0.726  0.804  1.0
  O  O24  1  0.187  0.774  0.304  1.0
  O  O25  1  0.748  0.749  0.151  1.0
  O  O26  1  0.705  0.864  0.539  1.0
  O  O27  1  0.165  0.946  0.068  1.0
[/CIF]
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