The compound described by Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. Cu(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. is represented by the CIF card [CIF]
data_Li2CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   5.017
_cell_length_c   8.453
_cell_angle_alpha   87.161
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.220
_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  0.996  0.777  0.756  1.0
  Li  Li1  1  0.004  0.223  0.244  1.0
  Li  Li2  1  0.496  0.223  0.244  1.0
  Li  Li3  1  0.504  0.777  0.756  1.0
  Cu  Cu4  1  0.750  0.789  0.349  1.0
  Cu  Cu5  1  0.250  0.211  0.651  1.0
  P  P6  1  0.250  0.715  0.421  1.0
  P  P7  1  0.750  0.285  0.579  1.0
  C  C8  1  0.750  0.733  0.055  1.0
  C  C9  1  0.250  0.267  0.945  1.0
  O  O10  1  0.750  0.531  0.159  1.0
  O  O11  1  0.750  0.966  0.116  1.0
  O  O12  1  0.250  0.469  0.841  1.0
  O  O13  1  0.943  0.175  0.676  1.0
  O  O14  1  0.557  0.175  0.676  1.0
  O  O15  1  0.750  0.186  0.408  1.0
  O  O16  1  0.250  0.814  0.592  1.0
  O  O17  1  0.443  0.825  0.324  1.0
  O  O18  1  0.057  0.825  0.324  1.0
  O  O19  1  0.250  0.403  0.433  1.0
  O  O20  1  0.750  0.704  0.908  1.0
  O  O21  1  0.250  0.296  0.092  1.0
  O  O22  1  0.750  0.597  0.567  1.0
  O  O23  1  0.250  0.034  0.884  1.0
[/CIF]
.
The compound described by Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. Cu(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. is represented by the CIF card [CIF]
data_Li2CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   5.017
_cell_length_c   8.453
_cell_angle_alpha   87.161
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.220
_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  0.996  0.777  0.756  1.0
  Li  Li1  1  0.004  0.223  0.244  1.0
  Li  Li2  1  0.496  0.223  0.244  1.0
  Li  Li3  1  0.504  0.777  0.756  1.0
  Cu  Cu4  1  0.750  0.789  0.349  1.0
  Cu  Cu5  1  0.250  0.211  0.651  1.0
  P  P6  1  0.250  0.715  0.421  1.0
  P  P7  1  0.750  0.285  0.579  1.0
  C  C8  1  0.750  0.733  0.055  1.0
  C  C9  1  0.250  0.267  0.945  1.0
  O  O10  1  0.750  0.531  0.159  1.0
  O  O11  1  0.750  0.966  0.116  1.0
  O  O12  1  0.250  0.469  0.841  1.0
  O  O13  1  0.943  0.175  0.676  1.0
  O  O14  1  0.557  0.175  0.676  1.0
  O  O15  1  0.750  0.186  0.408  1.0
  O  O16  1  0.250  0.814  0.592  1.0
  O  O17  1  0.443  0.825  0.324  1.0
  O  O18  1  0.057  0.825  0.324  1.0
  O  O19  1  0.250  0.403  0.433  1.0
  O  O20  1  0.750  0.704  0.908  1.0
  O  O21  1  0.250  0.296  0.092  1.0
  O  O22  1  0.750  0.597  0.567  1.0
  O  O23  1  0.250  0.034  0.884  1.0
[/CIF]
.