The compound described by LiCu(PO3)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(5) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the third P site, P(3) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(3) atom. In the eighth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.497
_cell_length_c   9.660
_cell_angle_alpha   86.526
_cell_angle_beta   86.526
_cell_angle_gamma   58.823
_symmetry_Int_Tables_number   1
_cell_volume   348.023
_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  0.305  0.373  0.500  1.0
  Li  Li1  1  0.373  0.305  1.000  1.0
  Cu  Cu2  1  0.668  0.668  1.000  1.0
  Cu  Cu3  1  0.668  0.668  0.500  1.0
  P  P4  1  0.751  0.279  0.749  1.0
  P  P5  1  0.961  0.284  0.254  1.0
  P  P6  1  0.279  0.751  0.249  1.0
  P  P7  1  0.284  0.961  0.754  1.0
  P  P8  1  0.973  0.749  0.747  1.0
  P  P9  1  0.749  0.973  0.247  1.0
  O  O10  1  0.624  0.379  0.884  1.0
  O  O11  1  0.647  0.420  0.616  1.0
  O  O12  1  0.951  0.408  0.116  1.0
  O  O13  1  0.952  0.405  0.384  1.0
  O  O14  1  0.420  0.647  0.116  1.0
  O  O15  1  0.379  0.624  0.384  1.0
  O  O16  1  0.408  0.951  0.616  1.0
  O  O17  1  0.405  0.952  0.884  1.0
  O  O18  1  0.001  0.623  0.617  1.0
  O  O19  1  0.937  0.645  0.884  1.0
  O  O20  1  0.207  0.028  0.254  1.0
  O  O21  1  0.028  0.207  0.754  1.0
  O  O22  1  0.645  0.937  0.384  1.0
  O  O23  1  0.623  0.001  0.117  1.0
  O  O24  1  0.767  0.026  0.730  1.0
  O  O25  1  0.760  0.211  0.265  1.0
  O  O26  1  0.026  0.767  0.230  1.0
  O  O27  1  0.211  0.760  0.765  1.0
[/CIF]
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The compound described by LiCu(PO3)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(5) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the third P site, P(3) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(3) atom. In the eighth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.497
_cell_length_c   9.660
_cell_angle_alpha   86.526
_cell_angle_beta   86.526
_cell_angle_gamma   58.823
_symmetry_Int_Tables_number   1
_cell_volume   348.023
_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  0.305  0.373  0.500  1.0
  Li  Li1  1  0.373  0.305  1.000  1.0
  Cu  Cu2  1  0.668  0.668  1.000  1.0
  Cu  Cu3  1  0.668  0.668  0.500  1.0
  P  P4  1  0.751  0.279  0.749  1.0
  P  P5  1  0.961  0.284  0.254  1.0
  P  P6  1  0.279  0.751  0.249  1.0
  P  P7  1  0.284  0.961  0.754  1.0
  P  P8  1  0.973  0.749  0.747  1.0
  P  P9  1  0.749  0.973  0.247  1.0
  O  O10  1  0.624  0.379  0.884  1.0
  O  O11  1  0.647  0.420  0.616  1.0
  O  O12  1  0.951  0.408  0.116  1.0
  O  O13  1  0.952  0.405  0.384  1.0
  O  O14  1  0.420  0.647  0.116  1.0
  O  O15  1  0.379  0.624  0.384  1.0
  O  O16  1  0.408  0.951  0.616  1.0
  O  O17  1  0.405  0.952  0.884  1.0
  O  O18  1  0.001  0.623  0.617  1.0
  O  O19  1  0.937  0.645  0.884  1.0
  O  O20  1  0.207  0.028  0.254  1.0
  O  O21  1  0.028  0.207  0.754  1.0
  O  O22  1  0.645  0.937  0.384  1.0
  O  O23  1  0.623  0.001  0.117  1.0
  O  O24  1  0.767  0.026  0.730  1.0
  O  O25  1  0.760  0.211  0.265  1.0
  O  O26  1  0.026  0.767  0.230  1.0
  O  O27  1  0.211  0.760  0.765  1.0
[/CIF]
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