The compound described by LiCu2PO4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form CuO4 trigonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cu(2), and one P(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 P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded to one Cu(3), two equivalent Cu(2), and one P(2) atom to form distorted OCu3P tetrahedra that share corners with four equivalent O(3)LiCu2P tetrahedra and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Cu(3), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(5)Cu3P tetrahedra and corners with four equivalent O(3)LiCu2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.239
_cell_length_b   5.183
_cell_length_c   5.459
_cell_angle_alpha   89.776
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.495
_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  0.750  0.490  0.325  1.0
  Li  Li1  1  0.250  0.490  0.325  1.0
  Cu  Cu2  1  0.000  0.472  0.799  1.0
  Cu  Cu3  1  0.756  0.013  0.655  1.0
  Cu  Cu4  1  0.500  0.010  0.200  1.0
  Cu  Cu5  1  0.244  0.013  0.655  1.0
  P  P6  1  0.000  0.990  0.178  1.0
  P  P7  1  0.500  0.507  0.833  1.0
  O  O8  1  0.000  0.894  0.908  1.0
  O  O9  1  0.000  0.289  0.195  1.0
  O  O10  1  0.796  0.873  0.308  1.0
  O  O11  1  0.701  0.409  0.688  1.0
  O  O12  1  0.500  0.806  0.834  1.0
  O  O13  1  0.500  0.404  0.102  1.0
  O  O14  1  0.299  0.409  0.688  1.0
  O  O15  1  0.204  0.873  0.308  1.0
[/CIF]
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The compound described by LiCu2PO4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form CuO4 trigonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cu(2), and one P(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 P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded to one Cu(3), two equivalent Cu(2), and one P(2) atom to form distorted OCu3P tetrahedra that share corners with four equivalent O(3)LiCu2P tetrahedra and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Cu(3), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(5)Cu3P tetrahedra and corners with four equivalent O(3)LiCu2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.239
_cell_length_b   5.183
_cell_length_c   5.459
_cell_angle_alpha   89.776
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.495
_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  0.750  0.490  0.325  1.0
  Li  Li1  1  0.250  0.490  0.325  1.0
  Cu  Cu2  1  0.000  0.472  0.799  1.0
  Cu  Cu3  1  0.756  0.013  0.655  1.0
  Cu  Cu4  1  0.500  0.010  0.200  1.0
  Cu  Cu5  1  0.244  0.013  0.655  1.0
  P  P6  1  0.000  0.990  0.178  1.0
  P  P7  1  0.500  0.507  0.833  1.0
  O  O8  1  0.000  0.894  0.908  1.0
  O  O9  1  0.000  0.289  0.195  1.0
  O  O10  1  0.796  0.873  0.308  1.0
  O  O11  1  0.701  0.409  0.688  1.0
  O  O12  1  0.500  0.806  0.834  1.0
  O  O13  1  0.500  0.404  0.102  1.0
  O  O14  1  0.299  0.409  0.688  1.0
  O  O15  1  0.204  0.873  0.308  1.0
[/CIF]
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