The compound described by Li3CuCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(6), and two equivalent O(4) atoms. Cu(1) is bonded in a square co-planar geometry to one O(2), one O(5), and two equivalent O(4) atoms. 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(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form distorted corner-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(5)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP trigonal pyramid, and  an edgeedge with one O(4)Li2CuP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(1)Li3C tetrahedra and corners with six equivalent O(4)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li3CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   5.172
_cell_length_c   8.613
_cell_angle_alpha   77.366
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.308
_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  0.994  0.760  0.717  1.0
  Li  Li1  1  0.006  0.240  0.283  1.0
  Li  Li2  1  0.250  0.844  0.081  1.0
  Li  Li3  1  0.750  0.156  0.919  1.0
  Li  Li4  1  0.494  0.240  0.283  1.0
  Li  Li5  1  0.506  0.760  0.717  1.0
  Cu  Cu6  1  0.750  0.749  0.319  1.0
  Cu  Cu7  1  0.250  0.251  0.681  1.0
  P  P8  1  0.250  0.708  0.410  1.0
  P  P9  1  0.750  0.292  0.590  1.0
  C  C10  1  0.750  0.588  0.019  1.0
  C  C11  1  0.250  0.412  0.981  1.0
  O  O12  1  0.250  0.647  0.891  1.0
  O  O13  1  0.750  0.801  0.079  1.0
  O  O14  1  0.750  0.207  0.431  1.0
  O  O15  1  0.750  0.353  0.109  1.0
  O  O16  1  0.556  0.174  0.700  1.0
  O  O17  1  0.250  0.793  0.569  1.0
  O  O18  1  0.944  0.174  0.700  1.0
  O  O19  1  0.444  0.826  0.300  1.0
  O  O20  1  0.056  0.826  0.300  1.0
  O  O21  1  0.250  0.398  0.443  1.0
  O  O22  1  0.750  0.618  0.867  1.0
  O  O23  1  0.250  0.382  0.133  1.0
  O  O24  1  0.750  0.602  0.557  1.0
  O  O25  1  0.250  0.199  0.921  1.0
[/CIF]
.
The compound described by Li3CuCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(6), and two equivalent O(4) atoms. Cu(1) is bonded in a square co-planar geometry to one O(2), one O(5), and two equivalent O(4) atoms. 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(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form distorted corner-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(5)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP trigonal pyramid, and  an edgeedge with one O(4)Li2CuP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(1)Li3C tetrahedra and corners with six equivalent O(4)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li3CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   5.172
_cell_length_c   8.613
_cell_angle_alpha   77.366
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.308
_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  0.994  0.760  0.717  1.0
  Li  Li1  1  0.006  0.240  0.283  1.0
  Li  Li2  1  0.250  0.844  0.081  1.0
  Li  Li3  1  0.750  0.156  0.919  1.0
  Li  Li4  1  0.494  0.240  0.283  1.0
  Li  Li5  1  0.506  0.760  0.717  1.0
  Cu  Cu6  1  0.750  0.749  0.319  1.0
  Cu  Cu7  1  0.250  0.251  0.681  1.0
  P  P8  1  0.250  0.708  0.410  1.0
  P  P9  1  0.750  0.292  0.590  1.0
  C  C10  1  0.750  0.588  0.019  1.0
  C  C11  1  0.250  0.412  0.981  1.0
  O  O12  1  0.250  0.647  0.891  1.0
  O  O13  1  0.750  0.801  0.079  1.0
  O  O14  1  0.750  0.207  0.431  1.0
  O  O15  1  0.750  0.353  0.109  1.0
  O  O16  1  0.556  0.174  0.700  1.0
  O  O17  1  0.250  0.793  0.569  1.0
  O  O18  1  0.944  0.174  0.700  1.0
  O  O19  1  0.444  0.826  0.300  1.0
  O  O20  1  0.056  0.826  0.300  1.0
  O  O21  1  0.250  0.398  0.443  1.0
  O  O22  1  0.750  0.618  0.867  1.0
  O  O23  1  0.250  0.382  0.133  1.0
  O  O24  1  0.750  0.602  0.557  1.0
  O  O25  1  0.250  0.199  0.921  1.0
[/CIF]
.