The compound described by Fe2CuAs2(HO5)2 crystallizes in the triclinic P-1 space group. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with four equivalent Fe(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one As(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Cu(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Fe2CuAs2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.397
_cell_length_c   7.861
_cell_angle_alpha   104.642
_cell_angle_beta   105.297
_cell_angle_gamma   102.236
_symmetry_Int_Tables_number   1
_cell_volume   197.678
_cell_formula_units_Z   1
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  0.818  0.400  0.806  1.0
  Fe  Fe1  1  0.182  0.600  0.194  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.295  0.788  0.675  1.0
  As  As4  1  0.705  0.212  0.325  1.0
  H  H5  1  0.229  0.343  0.620  1.0
  H  H6  1  0.771  0.657  0.380  1.0
  O  O7  1  0.574  0.054  0.806  1.0
  O  O8  1  0.426  0.946  0.194  1.0
  O  O9  1  0.407  0.492  0.667  1.0
  O  O10  1  0.593  0.508  0.333  1.0
  O  O11  1  0.035  0.753  0.772  1.0
  O  O12  1  0.965  0.247  0.228  1.0
  O  O13  1  0.152  0.782  0.451  1.0
  O  O14  1  0.848  0.218  0.549  1.0
  O  O15  1  0.136  0.331  0.959  1.0
  O  O16  1  0.864  0.669  0.041  1.0
[/CIF]
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The compound described by Fe2CuAs2(HO5)2 crystallizes in the triclinic P-1 space group. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with four equivalent Fe(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one As(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Cu(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Fe2CuAs2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.397
_cell_length_c   7.861
_cell_angle_alpha   104.642
_cell_angle_beta   105.297
_cell_angle_gamma   102.236
_symmetry_Int_Tables_number   1
_cell_volume   197.678
_cell_formula_units_Z   1
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  0.818  0.400  0.806  1.0
  Fe  Fe1  1  0.182  0.600  0.194  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.295  0.788  0.675  1.0
  As  As4  1  0.705  0.212  0.325  1.0
  H  H5  1  0.229  0.343  0.620  1.0
  H  H6  1  0.771  0.657  0.380  1.0
  O  O7  1  0.574  0.054  0.806  1.0
  O  O8  1  0.426  0.946  0.194  1.0
  O  O9  1  0.407  0.492  0.667  1.0
  O  O10  1  0.593  0.508  0.333  1.0
  O  O11  1  0.035  0.753  0.772  1.0
  O  O12  1  0.965  0.247  0.228  1.0
  O  O13  1  0.152  0.782  0.451  1.0
  O  O14  1  0.848  0.218  0.549  1.0
  O  O15  1  0.136  0.331  0.959  1.0
  O  O16  1  0.864  0.669  0.041  1.0
[/CIF]
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