The material structure described by Li2CuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. 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(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.905
_cell_length_b   5.337
_cell_length_c   6.878
_cell_angle_alpha   87.790
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.956
_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  0.964  0.087  0.176  1.0
  Li  Li1  1  0.493  0.201  0.488  1.0
  Li  Li2  1  0.993  0.799  0.512  1.0
  Li  Li3  1  0.464  0.913  0.824  1.0
  Cu  Cu4  1  0.534  0.336  0.000  1.0
  Cu  Cu5  1  0.034  0.664  1.000  1.0
  P  P6  1  0.995  0.273  0.737  1.0
  P  P7  1  0.495  0.727  0.263  1.0
  O  O8  1  0.136  0.142  0.918  1.0
  O  O9  1  0.104  0.157  0.551  1.0
  O  O10  1  0.677  0.228  0.749  1.0
  O  O11  1  0.051  0.563  0.734  1.0
  O  O12  1  0.551  0.437  0.266  1.0
  O  O13  1  0.177  0.772  0.251  1.0
  O  O14  1  0.604  0.843  0.449  1.0
  O  O15  1  0.636  0.858  0.082  1.0
[/CIF]
.
The material structure described by Li2CuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. 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(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.905
_cell_length_b   5.337
_cell_length_c   6.878
_cell_angle_alpha   87.790
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.956
_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  0.964  0.087  0.176  1.0
  Li  Li1  1  0.493  0.201  0.488  1.0
  Li  Li2  1  0.993  0.799  0.512  1.0
  Li  Li3  1  0.464  0.913  0.824  1.0
  Cu  Cu4  1  0.534  0.336  0.000  1.0
  Cu  Cu5  1  0.034  0.664  1.000  1.0
  P  P6  1  0.995  0.273  0.737  1.0
  P  P7  1  0.495  0.727  0.263  1.0
  O  O8  1  0.136  0.142  0.918  1.0
  O  O9  1  0.104  0.157  0.551  1.0
  O  O10  1  0.677  0.228  0.749  1.0
  O  O11  1  0.051  0.563  0.734  1.0
  O  O12  1  0.551  0.437  0.266  1.0
  O  O13  1  0.177  0.772  0.251  1.0
  O  O14  1  0.604  0.843  0.449  1.0
  O  O15  1  0.636  0.858  0.082  1.0
[/CIF]
.