The material described by Li3CuCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(6) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cu(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2CuP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.271
_cell_length_b   5.108
_cell_length_c   8.457
_cell_angle_alpha   88.626
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.782
_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  0.506  0.019  0.000  1.0
  Li  Li1  1  0.187  0.446  0.184  1.0
  Li  Li2  1  0.430  0.448  0.509  1.0
  Li  Li3  1  0.930  0.552  0.491  1.0
  Li  Li4  1  0.687  0.554  0.816  1.0
  Li  Li5  1  0.006  0.981  1.000  1.0
  Cu  Cu6  1  0.751  0.026  0.275  1.0
  Cu  Cu7  1  0.251  0.974  0.725  1.0
  P  P8  1  0.249  0.962  0.339  1.0
  P  P9  1  0.749  0.038  0.661  1.0
  C  C10  1  0.738  0.508  0.130  1.0
  C  C11  1  0.238  0.492  0.870  1.0
  O  O12  1  0.723  0.345  0.015  1.0
  O  O13  1  0.761  0.757  0.093  1.0
  O  O14  1  0.062  0.082  0.235  1.0
  O  O15  1  0.445  0.015  0.231  1.0
  O  O16  1  0.737  0.433  0.277  1.0
  O  O17  1  0.212  0.666  0.371  1.0
  O  O18  1  0.272  0.114  0.492  1.0
  O  O19  1  0.772  0.886  0.508  1.0
  O  O20  1  0.712  0.334  0.629  1.0
  O  O21  1  0.237  0.567  0.723  1.0
  O  O22  1  0.945  0.985  0.769  1.0
  O  O23  1  0.562  0.918  0.765  1.0
  O  O24  1  0.261  0.243  0.907  1.0
  O  O25  1  0.223  0.655  0.985  1.0
[/CIF]
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The material described by Li3CuCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(6) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cu(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2CuP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.271
_cell_length_b   5.108
_cell_length_c   8.457
_cell_angle_alpha   88.626
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.782
_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  0.506  0.019  0.000  1.0
  Li  Li1  1  0.187  0.446  0.184  1.0
  Li  Li2  1  0.430  0.448  0.509  1.0
  Li  Li3  1  0.930  0.552  0.491  1.0
  Li  Li4  1  0.687  0.554  0.816  1.0
  Li  Li5  1  0.006  0.981  1.000  1.0
  Cu  Cu6  1  0.751  0.026  0.275  1.0
  Cu  Cu7  1  0.251  0.974  0.725  1.0
  P  P8  1  0.249  0.962  0.339  1.0
  P  P9  1  0.749  0.038  0.661  1.0
  C  C10  1  0.738  0.508  0.130  1.0
  C  C11  1  0.238  0.492  0.870  1.0
  O  O12  1  0.723  0.345  0.015  1.0
  O  O13  1  0.761  0.757  0.093  1.0
  O  O14  1  0.062  0.082  0.235  1.0
  O  O15  1  0.445  0.015  0.231  1.0
  O  O16  1  0.737  0.433  0.277  1.0
  O  O17  1  0.212  0.666  0.371  1.0
  O  O18  1  0.272  0.114  0.492  1.0
  O  O19  1  0.772  0.886  0.508  1.0
  O  O20  1  0.712  0.334  0.629  1.0
  O  O21  1  0.237  0.567  0.723  1.0
  O  O22  1  0.945  0.985  0.769  1.0
  O  O23  1  0.562  0.918  0.765  1.0
  O  O24  1  0.261  0.243  0.907  1.0
  O  O25  1  0.223  0.655  0.985  1.0
[/CIF]
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