The material described by FeCuPO5 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Cu(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 47-63°. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. P(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form distorted corner-sharing OFe2Cu2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_FeCuPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   7.214
_cell_length_c   7.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.310
_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
  Fe  Fe0  1  0.250  0.784  0.668  1.0
  Fe  Fe1  1  0.250  0.716  0.168  1.0
  Fe  Fe2  1  0.750  0.216  0.332  1.0
  Fe  Fe3  1  0.750  0.284  0.832  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.370  0.890  1.0
  P  P9  1  0.250  0.130  0.390  1.0
  P  P10  1  0.750  0.630  0.110  1.0
  P  P11  1  0.750  0.870  0.610  1.0
  O  O12  1  0.250  0.869  0.917  1.0
  O  O13  1  0.250  0.631  0.417  1.0
  O  O14  1  0.750  0.131  0.083  1.0
  O  O15  1  0.750  0.369  0.583  1.0
  O  O16  1  0.250  0.504  0.734  1.0
  O  O17  1  0.250  0.996  0.234  1.0
  O  O18  1  0.750  0.496  0.266  1.0
  O  O19  1  0.750  0.004  0.766  1.0
  O  O20  1  0.250  0.029  0.565  1.0
  O  O21  1  0.250  0.471  0.065  1.0
  O  O22  1  0.750  0.971  0.435  1.0
  O  O23  1  0.750  0.529  0.935  1.0
  O  O24  1  0.057  0.241  0.874  1.0
  O  O25  1  0.443  0.259  0.374  1.0
  O  O26  1  0.557  0.759  0.126  1.0
  O  O27  1  0.943  0.741  0.626  1.0
  O  O28  1  0.943  0.759  0.126  1.0
  O  O29  1  0.557  0.741  0.626  1.0
  O  O30  1  0.443  0.241  0.874  1.0
  O  O31  1  0.057  0.259  0.374  1.0
[/CIF]
.
The material described by FeCuPO5 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Cu(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 47-63°. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. P(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form distorted corner-sharing OFe2Cu2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_FeCuPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   7.214
_cell_length_c   7.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.310
_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
  Fe  Fe0  1  0.250  0.784  0.668  1.0
  Fe  Fe1  1  0.250  0.716  0.168  1.0
  Fe  Fe2  1  0.750  0.216  0.332  1.0
  Fe  Fe3  1  0.750  0.284  0.832  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.370  0.890  1.0
  P  P9  1  0.250  0.130  0.390  1.0
  P  P10  1  0.750  0.630  0.110  1.0
  P  P11  1  0.750  0.870  0.610  1.0
  O  O12  1  0.250  0.869  0.917  1.0
  O  O13  1  0.250  0.631  0.417  1.0
  O  O14  1  0.750  0.131  0.083  1.0
  O  O15  1  0.750  0.369  0.583  1.0
  O  O16  1  0.250  0.504  0.734  1.0
  O  O17  1  0.250  0.996  0.234  1.0
  O  O18  1  0.750  0.496  0.266  1.0
  O  O19  1  0.750  0.004  0.766  1.0
  O  O20  1  0.250  0.029  0.565  1.0
  O  O21  1  0.250  0.471  0.065  1.0
  O  O22  1  0.750  0.971  0.435  1.0
  O  O23  1  0.750  0.529  0.935  1.0
  O  O24  1  0.057  0.241  0.874  1.0
  O  O25  1  0.443  0.259  0.374  1.0
  O  O26  1  0.557  0.759  0.126  1.0
  O  O27  1  0.943  0.741  0.626  1.0
  O  O28  1  0.943  0.759  0.126  1.0
  O  O29  1  0.557  0.741  0.626  1.0
  O  O30  1  0.443  0.241  0.874  1.0
  O  O31  1  0.057  0.259  0.374  1.0
[/CIF]
.