The crystal structure described by Fe2Cu(PO5)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Cu(1) is bonded in a distorted square co-planar geometry to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) 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 bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Fe(2), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Fe(1), one Cu(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Fe2Cu(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.912
_cell_length_b   7.264
_cell_length_c   8.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.782
_symmetry_Int_Tables_number   1
_cell_volume   360.199
_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
  Fe  Fe0  1  0.258  0.517  0.224  1.0
  Fe  Fe1  1  0.742  0.983  0.724  1.0
  Fe  Fe2  1  0.259  0.024  0.280  1.0
  Fe  Fe3  1  0.741  0.476  0.780  1.0
  Cu  Cu4  1  0.002  0.500  0.500  1.0
  Cu  Cu5  1  0.998  1.000  1.000  1.0
  P  P6  1  0.743  0.256  0.407  1.0
  P  P7  1  0.741  0.756  0.093  1.0
  P  P8  1  0.259  0.744  0.593  1.0
  P  P9  1  0.257  0.244  0.907  1.0
  O  O10  1  0.661  0.135  0.516  1.0
  O  O11  1  0.659  0.635  0.984  1.0
  O  O12  1  0.341  0.865  0.484  1.0
  O  O13  1  0.339  0.365  0.016  1.0
  O  O14  1  0.560  0.422  0.302  1.0
  O  O15  1  0.558  0.924  0.195  1.0
  O  O16  1  0.442  0.576  0.695  1.0
  O  O17  1  0.440  0.078  0.802  1.0
  O  O18  1  0.840  0.357  0.535  1.0
  O  O19  1  0.839  0.856  0.963  1.0
  O  O20  1  0.161  0.644  0.463  1.0
  O  O21  1  0.160  0.142  0.035  1.0
  O  O22  1  0.933  0.115  0.294  1.0
  O  O23  1  0.932  0.616  0.204  1.0
  O  O24  1  0.068  0.884  0.704  1.0
  O  O25  1  0.066  0.385  0.794  1.0
  O  O26  1  0.204  0.801  0.140  1.0
  O  O27  1  0.211  0.301  0.362  1.0
  O  O28  1  0.789  0.199  0.862  1.0
  O  O29  1  0.796  0.699  0.640  1.0
[/CIF]
.
The crystal structure described by Fe2Cu(PO5)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Cu(1) is bonded in a distorted square co-planar geometry to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) 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 bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Fe(2), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Fe(1), one Cu(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Fe2Cu(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.912
_cell_length_b   7.264
_cell_length_c   8.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.782
_symmetry_Int_Tables_number   1
_cell_volume   360.199
_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
  Fe  Fe0  1  0.258  0.517  0.224  1.0
  Fe  Fe1  1  0.742  0.983  0.724  1.0
  Fe  Fe2  1  0.259  0.024  0.280  1.0
  Fe  Fe3  1  0.741  0.476  0.780  1.0
  Cu  Cu4  1  0.002  0.500  0.500  1.0
  Cu  Cu5  1  0.998  1.000  1.000  1.0
  P  P6  1  0.743  0.256  0.407  1.0
  P  P7  1  0.741  0.756  0.093  1.0
  P  P8  1  0.259  0.744  0.593  1.0
  P  P9  1  0.257  0.244  0.907  1.0
  O  O10  1  0.661  0.135  0.516  1.0
  O  O11  1  0.659  0.635  0.984  1.0
  O  O12  1  0.341  0.865  0.484  1.0
  O  O13  1  0.339  0.365  0.016  1.0
  O  O14  1  0.560  0.422  0.302  1.0
  O  O15  1  0.558  0.924  0.195  1.0
  O  O16  1  0.442  0.576  0.695  1.0
  O  O17  1  0.440  0.078  0.802  1.0
  O  O18  1  0.840  0.357  0.535  1.0
  O  O19  1  0.839  0.856  0.963  1.0
  O  O20  1  0.161  0.644  0.463  1.0
  O  O21  1  0.160  0.142  0.035  1.0
  O  O22  1  0.933  0.115  0.294  1.0
  O  O23  1  0.932  0.616  0.204  1.0
  O  O24  1  0.068  0.884  0.704  1.0
  O  O25  1  0.066  0.385  0.794  1.0
  O  O26  1  0.204  0.801  0.140  1.0
  O  O27  1  0.211  0.301  0.362  1.0
  O  O28  1  0.789  0.199  0.862  1.0
  O  O29  1  0.796  0.699  0.640  1.0
[/CIF]
.