The crystal structure described by LiCuPO4 crystallizes in the tetragonal I-4 space group. Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Cu(1)O4 trigonal pyramids. Cu(1) is bonded to four equivalent O(1) atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Li(1)O4 trigonal pyramids. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 trigonal pyramids and corners with four equivalent Cu(1)O4 trigonal pyramids. O(1) 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   4.902
_cell_length_b   4.902
_cell_length_c   4.902
_cell_angle_alpha   119.016
_cell_angle_beta   119.016
_cell_angle_gamma   91.712
_symmetry_Int_Tables_number   1
_cell_volume   84.509
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.750  0.250  0.500  1.0
  O  O3  1  0.059  0.563  0.865  1.0
  O  O4  1  0.437  0.302  0.496  1.0
  O  O5  1  0.806  0.941  0.504  1.0
  O  O6  1  0.698  0.194  0.135  1.0
[/CIF]
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The crystal structure described by LiCuPO4 crystallizes in the tetragonal I-4 space group. Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Cu(1)O4 trigonal pyramids. Cu(1) is bonded to four equivalent O(1) atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Li(1)O4 trigonal pyramids. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 trigonal pyramids and corners with four equivalent Cu(1)O4 trigonal pyramids. O(1) 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   4.902
_cell_length_b   4.902
_cell_length_c   4.902
_cell_angle_alpha   119.016
_cell_angle_beta   119.016
_cell_angle_gamma   91.712
_symmetry_Int_Tables_number   1
_cell_volume   84.509
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.750  0.250  0.500  1.0
  O  O3  1  0.059  0.563  0.865  1.0
  O  O4  1  0.437  0.302  0.496  1.0
  O  O5  1  0.806  0.941  0.504  1.0
  O  O6  1  0.698  0.194  0.135  1.0
[/CIF]
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