The structure described by LiCuPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, 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 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), 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(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Cu(1), one Cu(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.774
_cell_length_b   6.116
_cell_length_c   9.234
_cell_angle_alpha   76.397
_cell_angle_beta   79.367
_cell_angle_gamma   78.101
_symmetry_Int_Tables_number   1
_cell_volume   306.949
_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  0.666  0.365  0.891  1.0
  Li  Li1  1  0.173  0.473  0.757  1.0
  Li  Li2  1  0.827  0.527  0.243  1.0
  Li  Li3  1  0.334  0.635  0.109  1.0
  Cu  Cu4  1  0.306  0.943  0.778  1.0
  Cu  Cu5  1  0.778  0.156  0.589  1.0
  Cu  Cu6  1  0.222  0.844  0.411  1.0
  Cu  Cu7  1  0.694  0.057  0.222  1.0
  P  P8  1  0.815  0.835  0.914  1.0
  P  P9  1  0.677  0.705  0.540  1.0
  P  P10  1  0.323  0.295  0.460  1.0
  P  P11  1  0.185  0.165  0.086  1.0
  O  O12  1  0.636  0.692  0.893  1.0
  O  O13  1  0.080  0.714  0.874  1.0
  O  O14  1  0.227  0.151  0.918  1.0
  O  O15  1  0.780  0.081  0.815  1.0
  O  O16  1  0.850  0.846  0.571  1.0
  O  O17  1  0.408  0.773  0.612  1.0
  O  O18  1  0.774  0.457  0.612  1.0
  O  O19  1  0.329  0.257  0.631  1.0
  O  O20  1  0.671  0.743  0.369  1.0
  O  O21  1  0.226  0.543  0.388  1.0
  O  O22  1  0.592  0.227  0.388  1.0
  O  O23  1  0.150  0.154  0.429  1.0
  O  O24  1  0.220  0.919  0.185  1.0
  O  O25  1  0.773  0.849  0.082  1.0
  O  O26  1  0.920  0.286  0.126  1.0
  O  O27  1  0.364  0.308  0.107  1.0
[/CIF]
.
The structure described by LiCuPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(7), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, 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 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), 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(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Cu(1), one Cu(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.774
_cell_length_b   6.116
_cell_length_c   9.234
_cell_angle_alpha   76.397
_cell_angle_beta   79.367
_cell_angle_gamma   78.101
_symmetry_Int_Tables_number   1
_cell_volume   306.949
_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  0.666  0.365  0.891  1.0
  Li  Li1  1  0.173  0.473  0.757  1.0
  Li  Li2  1  0.827  0.527  0.243  1.0
  Li  Li3  1  0.334  0.635  0.109  1.0
  Cu  Cu4  1  0.306  0.943  0.778  1.0
  Cu  Cu5  1  0.778  0.156  0.589  1.0
  Cu  Cu6  1  0.222  0.844  0.411  1.0
  Cu  Cu7  1  0.694  0.057  0.222  1.0
  P  P8  1  0.815  0.835  0.914  1.0
  P  P9  1  0.677  0.705  0.540  1.0
  P  P10  1  0.323  0.295  0.460  1.0
  P  P11  1  0.185  0.165  0.086  1.0
  O  O12  1  0.636  0.692  0.893  1.0
  O  O13  1  0.080  0.714  0.874  1.0
  O  O14  1  0.227  0.151  0.918  1.0
  O  O15  1  0.780  0.081  0.815  1.0
  O  O16  1  0.850  0.846  0.571  1.0
  O  O17  1  0.408  0.773  0.612  1.0
  O  O18  1  0.774  0.457  0.612  1.0
  O  O19  1  0.329  0.257  0.631  1.0
  O  O20  1  0.671  0.743  0.369  1.0
  O  O21  1  0.226  0.543  0.388  1.0
  O  O22  1  0.592  0.227  0.388  1.0
  O  O23  1  0.150  0.154  0.429  1.0
  O  O24  1  0.220  0.919  0.185  1.0
  O  O25  1  0.773  0.849  0.082  1.0
  O  O26  1  0.920  0.286  0.126  1.0
  O  O27  1  0.364  0.308  0.107  1.0
[/CIF]
.