The compound described by CuPO3 crystallizes in the trigonal R-3 space group. Cu(1) is bonded in a linear geometry to one O(2) and one O(3) atom. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing PO4 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 Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CuPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.703
_cell_length_b   9.703
_cell_length_c   9.703
_cell_angle_alpha   114.896
_cell_angle_beta   114.896
_cell_angle_gamma   114.896
_symmetry_Int_Tables_number   1
_cell_volume   516.112
_cell_formula_units_Z   6
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  0.351  0.546  0.946  1.0
  Cu  Cu1  1  0.054  0.649  0.454  1.0
  Cu  Cu2  1  0.454  0.054  0.649  1.0
  Cu  Cu3  1  0.546  0.946  0.351  1.0
  Cu  Cu4  1  0.946  0.351  0.546  1.0
  Cu  Cu5  1  0.649  0.454  0.054  1.0
  P  P6  1  0.168  0.806  0.938  1.0
  P  P7  1  0.194  0.062  0.832  1.0
  P  P8  1  0.062  0.832  0.194  1.0
  P  P9  1  0.938  0.168  0.806  1.0
  P  P10  1  0.806  0.938  0.168  1.0
  P  P11  1  0.832  0.194  0.062  1.0
  O  O12  1  0.031  0.771  0.995  1.0
  O  O13  1  0.104  0.382  0.887  1.0
  O  O14  1  0.229  0.005  0.969  1.0
  O  O15  1  0.005  0.600  0.696  1.0
  O  O16  1  0.400  0.304  0.995  1.0
  O  O17  1  0.113  0.896  0.618  1.0
  O  O18  1  0.618  0.113  0.896  1.0
  O  O19  1  0.005  0.969  0.229  1.0
  O  O20  1  0.304  0.995  0.400  1.0
  O  O21  1  0.696  0.005  0.600  1.0
  O  O22  1  0.995  0.031  0.771  1.0
  O  O23  1  0.382  0.887  0.104  1.0
  O  O24  1  0.887  0.104  0.382  1.0
  O  O25  1  0.600  0.696  0.005  1.0
  O  O26  1  0.995  0.400  0.304  1.0
  O  O27  1  0.771  0.995  0.031  1.0
  O  O28  1  0.896  0.618  0.113  1.0
  O  O29  1  0.969  0.229  0.005  1.0
[/CIF]
.
The compound described by CuPO3 crystallizes in the trigonal R-3 space group. Cu(1) is bonded in a linear geometry to one O(2) and one O(3) atom. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing PO4 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 Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CuPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.703
_cell_length_b   9.703
_cell_length_c   9.703
_cell_angle_alpha   114.896
_cell_angle_beta   114.896
_cell_angle_gamma   114.896
_symmetry_Int_Tables_number   1
_cell_volume   516.112
_cell_formula_units_Z   6
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  0.351  0.546  0.946  1.0
  Cu  Cu1  1  0.054  0.649  0.454  1.0
  Cu  Cu2  1  0.454  0.054  0.649  1.0
  Cu  Cu3  1  0.546  0.946  0.351  1.0
  Cu  Cu4  1  0.946  0.351  0.546  1.0
  Cu  Cu5  1  0.649  0.454  0.054  1.0
  P  P6  1  0.168  0.806  0.938  1.0
  P  P7  1  0.194  0.062  0.832  1.0
  P  P8  1  0.062  0.832  0.194  1.0
  P  P9  1  0.938  0.168  0.806  1.0
  P  P10  1  0.806  0.938  0.168  1.0
  P  P11  1  0.832  0.194  0.062  1.0
  O  O12  1  0.031  0.771  0.995  1.0
  O  O13  1  0.104  0.382  0.887  1.0
  O  O14  1  0.229  0.005  0.969  1.0
  O  O15  1  0.005  0.600  0.696  1.0
  O  O16  1  0.400  0.304  0.995  1.0
  O  O17  1  0.113  0.896  0.618  1.0
  O  O18  1  0.618  0.113  0.896  1.0
  O  O19  1  0.005  0.969  0.229  1.0
  O  O20  1  0.304  0.995  0.400  1.0
  O  O21  1  0.696  0.005  0.600  1.0
  O  O22  1  0.995  0.031  0.771  1.0
  O  O23  1  0.382  0.887  0.104  1.0
  O  O24  1  0.887  0.104  0.382  1.0
  O  O25  1  0.600  0.696  0.005  1.0
  O  O26  1  0.995  0.400  0.304  1.0
  O  O27  1  0.771  0.995  0.031  1.0
  O  O28  1  0.896  0.618  0.113  1.0
  O  O29  1  0.969  0.229  0.005  1.0
[/CIF]
.