The material described by LiCu(PO3)2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent O(3) atoms. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCu(PO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.579
_cell_length_b   7.579
_cell_length_c   4.785
_cell_angle_alpha   74.500
_cell_angle_beta   74.500
_cell_angle_gamma   91.762
_symmetry_Int_Tables_number   1
_cell_volume   253.681
_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  0.772  0.228  0.250  1.0
  Li  Li1  1  0.228  0.772  0.750  1.0
  Cu  Cu2  1  0.901  0.099  0.750  1.0
  Cu  Cu3  1  0.099  0.901  0.250  1.0
  P  P4  1  0.799  0.629  0.763  1.0
  P  P5  1  0.201  0.371  0.237  1.0
  P  P6  1  0.629  0.799  0.263  1.0
  P  P7  1  0.371  0.201  0.737  1.0
  O  O8  1  0.356  0.292  0.009  1.0
  O  O9  1  0.567  0.187  0.599  1.0
  O  O10  1  0.813  0.433  0.901  1.0
  O  O11  1  0.975  0.763  0.650  1.0
  O  O12  1  0.237  0.025  0.850  1.0
  O  O13  1  0.025  0.237  0.350  1.0
  O  O14  1  0.187  0.567  0.099  1.0
  O  O15  1  0.708  0.644  0.491  1.0
  O  O16  1  0.763  0.975  0.150  1.0
  O  O17  1  0.292  0.356  0.509  1.0
  O  O18  1  0.644  0.708  0.991  1.0
  O  O19  1  0.433  0.813  0.401  1.0
[/CIF]
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The material described by LiCu(PO3)2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent O(3) atoms. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCu(PO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.579
_cell_length_b   7.579
_cell_length_c   4.785
_cell_angle_alpha   74.500
_cell_angle_beta   74.500
_cell_angle_gamma   91.762
_symmetry_Int_Tables_number   1
_cell_volume   253.681
_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  0.772  0.228  0.250  1.0
  Li  Li1  1  0.228  0.772  0.750  1.0
  Cu  Cu2  1  0.901  0.099  0.750  1.0
  Cu  Cu3  1  0.099  0.901  0.250  1.0
  P  P4  1  0.799  0.629  0.763  1.0
  P  P5  1  0.201  0.371  0.237  1.0
  P  P6  1  0.629  0.799  0.263  1.0
  P  P7  1  0.371  0.201  0.737  1.0
  O  O8  1  0.356  0.292  0.009  1.0
  O  O9  1  0.567  0.187  0.599  1.0
  O  O10  1  0.813  0.433  0.901  1.0
  O  O11  1  0.975  0.763  0.650  1.0
  O  O12  1  0.237  0.025  0.850  1.0
  O  O13  1  0.025  0.237  0.350  1.0
  O  O14  1  0.187  0.567  0.099  1.0
  O  O15  1  0.708  0.644  0.491  1.0
  O  O16  1  0.763  0.975  0.150  1.0
  O  O17  1  0.292  0.356  0.509  1.0
  O  O18  1  0.644  0.708  0.991  1.0
  O  O19  1  0.433  0.813  0.401  1.0
[/CIF]
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