The material described by Li2CuP2O7 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(3), one O(4), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one O(3) atom. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one O(7) atom. In the second P site, P(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent 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(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2CuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   6.271
_cell_length_c   8.890
_cell_angle_alpha   110.289
_cell_angle_beta   91.826
_cell_angle_gamma   105.502
_symmetry_Int_Tables_number   1
_cell_volume   264.947
_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  0.081  0.750  0.013  1.0
  Li  Li1  1  0.328  0.463  0.753  1.0
  Li  Li2  1  0.672  0.537  0.247  1.0
  Li  Li3  1  0.919  0.250  0.987  1.0
  Cu  Cu4  1  0.114  0.229  0.378  1.0
  Cu  Cu5  1  0.886  0.771  0.622  1.0
  P  P6  1  0.232  0.750  0.391  1.0
  P  P7  1  0.592  0.812  0.885  1.0
  P  P8  1  0.408  0.188  0.115  1.0
  P  P9  1  0.768  0.250  0.609  1.0
  O  O10  1  0.059  0.548  0.330  1.0
  O  O11  1  0.045  0.887  0.415  1.0
  O  O12  1  0.297  0.713  0.873  1.0
  O  O13  1  0.260  0.318  0.176  1.0
  O  O14  1  0.264  0.173  0.950  1.0
  O  O15  1  0.561  0.315  0.466  1.0
  O  O16  1  0.628  0.083  0.766  1.0
  O  O17  1  0.372  0.917  0.234  1.0
  O  O18  1  0.439  0.685  0.534  1.0
  O  O19  1  0.736  0.827  0.050  1.0
  O  O20  1  0.740  0.682  0.824  1.0
  O  O21  1  0.703  0.287  0.127  1.0
  O  O22  1  0.955  0.113  0.585  1.0
  O  O23  1  0.941  0.452  0.670  1.0
[/CIF]
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The material described by Li2CuP2O7 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(3), one O(4), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one O(3) atom. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one O(7) atom. In the second P site, P(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent 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(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2CuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   6.271
_cell_length_c   8.890
_cell_angle_alpha   110.289
_cell_angle_beta   91.826
_cell_angle_gamma   105.502
_symmetry_Int_Tables_number   1
_cell_volume   264.947
_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  0.081  0.750  0.013  1.0
  Li  Li1  1  0.328  0.463  0.753  1.0
  Li  Li2  1  0.672  0.537  0.247  1.0
  Li  Li3  1  0.919  0.250  0.987  1.0
  Cu  Cu4  1  0.114  0.229  0.378  1.0
  Cu  Cu5  1  0.886  0.771  0.622  1.0
  P  P6  1  0.232  0.750  0.391  1.0
  P  P7  1  0.592  0.812  0.885  1.0
  P  P8  1  0.408  0.188  0.115  1.0
  P  P9  1  0.768  0.250  0.609  1.0
  O  O10  1  0.059  0.548  0.330  1.0
  O  O11  1  0.045  0.887  0.415  1.0
  O  O12  1  0.297  0.713  0.873  1.0
  O  O13  1  0.260  0.318  0.176  1.0
  O  O14  1  0.264  0.173  0.950  1.0
  O  O15  1  0.561  0.315  0.466  1.0
  O  O16  1  0.628  0.083  0.766  1.0
  O  O17  1  0.372  0.917  0.234  1.0
  O  O18  1  0.439  0.685  0.534  1.0
  O  O19  1  0.736  0.827  0.050  1.0
  O  O20  1  0.740  0.682  0.824  1.0
  O  O21  1  0.703  0.287  0.127  1.0
  O  O22  1  0.955  0.113  0.585  1.0
  O  O23  1  0.941  0.452  0.670  1.0
[/CIF]
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