The material structure described by CuPO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with six 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 three equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.529
_cell_length_b   4.635
_cell_length_c   7.659
_cell_angle_alpha   62.031
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.388
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  P  P4  1  0.678  0.141  0.812  1.0
  P  P5  1  0.822  0.141  0.312  1.0
  P  P6  1  0.178  0.859  0.688  1.0
  P  P7  1  0.322  0.859  0.188  1.0
  O  O8  1  0.626  0.827  0.991  1.0
  O  O9  1  0.126  0.173  0.509  1.0
  O  O10  1  0.612  0.207  0.611  1.0
  O  O11  1  0.638  0.447  0.834  1.0
  O  O12  1  0.138  0.553  0.666  1.0
  O  O13  1  0.141  0.866  0.208  1.0
  O  O14  1  0.888  0.207  0.111  1.0
  O  O15  1  0.859  0.134  0.792  1.0
  O  O16  1  0.862  0.447  0.334  1.0
  O  O17  1  0.374  0.173  0.009  1.0
  O  O18  1  0.641  0.134  0.292  1.0
  O  O19  1  0.362  0.553  0.166  1.0
  O  O20  1  0.874  0.827  0.491  1.0
  O  O21  1  0.388  0.793  0.389  1.0
  O  O22  1  0.359  0.866  0.708  1.0
  O  O23  1  0.112  0.793  0.889  1.0
[/CIF]
.
The material structure described by CuPO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with six 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 three equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.529
_cell_length_b   4.635
_cell_length_c   7.659
_cell_angle_alpha   62.031
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.388
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  P  P4  1  0.678  0.141  0.812  1.0
  P  P5  1  0.822  0.141  0.312  1.0
  P  P6  1  0.178  0.859  0.688  1.0
  P  P7  1  0.322  0.859  0.188  1.0
  O  O8  1  0.626  0.827  0.991  1.0
  O  O9  1  0.126  0.173  0.509  1.0
  O  O10  1  0.612  0.207  0.611  1.0
  O  O11  1  0.638  0.447  0.834  1.0
  O  O12  1  0.138  0.553  0.666  1.0
  O  O13  1  0.141  0.866  0.208  1.0
  O  O14  1  0.888  0.207  0.111  1.0
  O  O15  1  0.859  0.134  0.792  1.0
  O  O16  1  0.862  0.447  0.334  1.0
  O  O17  1  0.374  0.173  0.009  1.0
  O  O18  1  0.641  0.134  0.292  1.0
  O  O19  1  0.362  0.553  0.166  1.0
  O  O20  1  0.874  0.827  0.491  1.0
  O  O21  1  0.388  0.793  0.389  1.0
  O  O22  1  0.359  0.866  0.708  1.0
  O  O23  1  0.112  0.793  0.889  1.0
[/CIF]
.