The compound described by Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. 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 tetrahedra. 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 corner-sharing OLi2CuP tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.418
_cell_length_b   5.057
_cell_length_c   7.982
_cell_angle_alpha   50.686
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.203
_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  0.671  0.753  0.747  1.0
  Li  Li1  1  0.848  0.501  0.500  1.0
  Li  Li2  1  0.152  0.501  1.000  1.0
  Li  Li3  1  0.329  0.753  0.247  1.0
  Cu  Cu4  1  0.344  0.254  0.755  1.0
  Cu  Cu5  1  0.656  0.254  0.255  1.0
  P  P6  1  0.829  0.005  1.000  1.0
  P  P7  1  0.171  0.005  0.500  1.0
  O  O8  1  0.703  0.100  0.791  1.0
  O  O9  1  0.297  0.100  0.291  1.0
  O  O10  1  0.314  0.708  0.708  1.0
  O  O11  1  0.686  0.708  0.208  1.0
  O  O12  1  0.099  0.886  0.010  1.0
  O  O13  1  0.170  0.322  0.490  1.0
  O  O14  1  0.901  0.886  0.510  1.0
  O  O15  1  0.830  0.322  0.990  1.0
[/CIF]
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The compound described by Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. 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 tetrahedra. 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 corner-sharing OLi2CuP tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.418
_cell_length_b   5.057
_cell_length_c   7.982
_cell_angle_alpha   50.686
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.203
_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  0.671  0.753  0.747  1.0
  Li  Li1  1  0.848  0.501  0.500  1.0
  Li  Li2  1  0.152  0.501  1.000  1.0
  Li  Li3  1  0.329  0.753  0.247  1.0
  Cu  Cu4  1  0.344  0.254  0.755  1.0
  Cu  Cu5  1  0.656  0.254  0.255  1.0
  P  P6  1  0.829  0.005  1.000  1.0
  P  P7  1  0.171  0.005  0.500  1.0
  O  O8  1  0.703  0.100  0.791  1.0
  O  O9  1  0.297  0.100  0.291  1.0
  O  O10  1  0.314  0.708  0.708  1.0
  O  O11  1  0.686  0.708  0.208  1.0
  O  O12  1  0.099  0.886  0.010  1.0
  O  O13  1  0.170  0.322  0.490  1.0
  O  O14  1  0.901  0.886  0.510  1.0
  O  O15  1  0.830  0.322  0.990  1.0
[/CIF]
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