The material structure described by CuInPO5 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent In(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and faces with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 66°. In(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted InO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one In(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one In(1), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids. is represented by the CIF file [CIF]
data_InCuPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.715
_cell_length_b   7.380
_cell_length_c   7.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   393.033
_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
  In  In0  1  0.250  0.211  0.174  1.0
  In  In1  1  0.750  0.711  0.326  1.0
  In  In2  1  0.750  0.789  0.826  1.0
  In  In3  1  0.250  0.289  0.674  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  P  P8  1  0.250  0.642  0.391  1.0
  P  P9  1  0.750  0.142  0.109  1.0
  P  P10  1  0.750  0.358  0.609  1.0
  P  P11  1  0.250  0.858  0.891  1.0
  O  O12  1  0.750  0.048  0.936  1.0
  O  O13  1  0.063  0.769  0.377  1.0
  O  O14  1  0.437  0.769  0.377  1.0
  O  O15  1  0.250  0.989  0.741  1.0
  O  O16  1  0.563  0.231  0.623  1.0
  O  O17  1  0.750  0.011  0.259  1.0
  O  O18  1  0.437  0.731  0.877  1.0
  O  O19  1  0.563  0.269  0.123  1.0
  O  O20  1  0.937  0.269  0.123  1.0
  O  O21  1  0.063  0.731  0.877  1.0
  O  O22  1  0.750  0.875  0.570  1.0
  O  O23  1  0.250  0.375  0.930  1.0
  O  O24  1  0.250  0.125  0.430  1.0
  O  O25  1  0.750  0.452  0.436  1.0
  O  O26  1  0.250  0.511  0.241  1.0
  O  O27  1  0.250  0.952  0.064  1.0
  O  O28  1  0.250  0.548  0.564  1.0
  O  O29  1  0.750  0.625  0.070  1.0
  O  O30  1  0.750  0.489  0.759  1.0
  O  O31  1  0.937  0.231  0.623  1.0
[/CIF]
.
The material structure described by CuInPO5 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent In(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and faces with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles are 66°. In(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted InO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one In(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one In(1), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids. is represented by the CIF file [CIF]
data_InCuPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.715
_cell_length_b   7.380
_cell_length_c   7.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   393.033
_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
  In  In0  1  0.250  0.211  0.174  1.0
  In  In1  1  0.750  0.711  0.326  1.0
  In  In2  1  0.750  0.789  0.826  1.0
  In  In3  1  0.250  0.289  0.674  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  P  P8  1  0.250  0.642  0.391  1.0
  P  P9  1  0.750  0.142  0.109  1.0
  P  P10  1  0.750  0.358  0.609  1.0
  P  P11  1  0.250  0.858  0.891  1.0
  O  O12  1  0.750  0.048  0.936  1.0
  O  O13  1  0.063  0.769  0.377  1.0
  O  O14  1  0.437  0.769  0.377  1.0
  O  O15  1  0.250  0.989  0.741  1.0
  O  O16  1  0.563  0.231  0.623  1.0
  O  O17  1  0.750  0.011  0.259  1.0
  O  O18  1  0.437  0.731  0.877  1.0
  O  O19  1  0.563  0.269  0.123  1.0
  O  O20  1  0.937  0.269  0.123  1.0
  O  O21  1  0.063  0.731  0.877  1.0
  O  O22  1  0.750  0.875  0.570  1.0
  O  O23  1  0.250  0.375  0.930  1.0
  O  O24  1  0.250  0.125  0.430  1.0
  O  O25  1  0.750  0.452  0.436  1.0
  O  O26  1  0.250  0.511  0.241  1.0
  O  O27  1  0.250  0.952  0.064  1.0
  O  O28  1  0.250  0.548  0.564  1.0
  O  O29  1  0.750  0.625  0.070  1.0
  O  O30  1  0.750  0.489  0.759  1.0
  O  O31  1  0.937  0.231  0.623  1.0
[/CIF]
.