The crystal structure described by FeCuBi2(AsO6)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(12), two equivalent O(3), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(7), one O(8), and two equivalent O(9) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(6), one O(9), and two equivalent O(7) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and  a cornercorner with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the second As site, As(2) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form AsO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and  a cornercorner with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(2), one Bi(1), and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(1), and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(2), and one As(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Bi(2), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Bi(1) and two equivalent Bi(2) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Bi(1), and one As(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Bi(2) and two equivalent Bi(1) atoms. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one As(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Bi(2), and one As(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_FeCuBi2(AsO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.592
_cell_length_b   6.286
_cell_length_c   8.920
_cell_angle_alpha   95.350
_cell_angle_beta   102.033
_cell_angle_gamma   96.108
_symmetry_Int_Tables_number   1
_cell_volume   248.617
_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
  As  As0  1  0.525  0.810  0.218  1.0
  As  As1  1  0.475  0.190  0.782  1.0
  Bi  Bi2  1  0.805  0.683  0.606  1.0
  Bi  Bi3  1  0.195  0.317  0.394  1.0
  Cu  Cu4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.292  0.564  0.190  1.0
  O  O7  1  0.708  0.436  0.810  1.0
  O  O8  1  0.746  0.789  0.087  1.0
  O  O9  1  0.254  0.211  0.913  1.0
  O  O10  1  0.751  0.866  0.399  1.0
  O  O11  1  0.249  0.134  0.601  1.0
  O  O12  1  0.130  0.745  0.920  1.0
  O  O13  1  0.870  0.255  0.080  1.0
  O  O14  1  0.706  0.385  0.449  1.0
  O  O15  1  0.294  0.615  0.551  1.0
  O  O16  1  0.316  0.023  0.196  1.0
  O  O17  1  0.684  0.977  0.804  1.0
[/CIF]
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The crystal structure described by FeCuBi2(AsO6)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(12), two equivalent O(3), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(7), one O(8), and two equivalent O(9) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(6), one O(9), and two equivalent O(7) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and  a cornercorner with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the second As site, As(2) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form AsO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and  a cornercorner with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(2), one Bi(1), and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(1), and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(2), and one As(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Bi(2), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Bi(1) and two equivalent Bi(2) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Bi(1), and one As(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Bi(2) and two equivalent Bi(1) atoms. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one As(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Bi(2), and one As(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_FeCuBi2(AsO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.592
_cell_length_b   6.286
_cell_length_c   8.920
_cell_angle_alpha   95.350
_cell_angle_beta   102.033
_cell_angle_gamma   96.108
_symmetry_Int_Tables_number   1
_cell_volume   248.617
_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
  As  As0  1  0.525  0.810  0.218  1.0
  As  As1  1  0.475  0.190  0.782  1.0
  Bi  Bi2  1  0.805  0.683  0.606  1.0
  Bi  Bi3  1  0.195  0.317  0.394  1.0
  Cu  Cu4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.292  0.564  0.190  1.0
  O  O7  1  0.708  0.436  0.810  1.0
  O  O8  1  0.746  0.789  0.087  1.0
  O  O9  1  0.254  0.211  0.913  1.0
  O  O10  1  0.751  0.866  0.399  1.0
  O  O11  1  0.249  0.134  0.601  1.0
  O  O12  1  0.130  0.745  0.920  1.0
  O  O13  1  0.870  0.255  0.080  1.0
  O  O14  1  0.706  0.385  0.449  1.0
  O  O15  1  0.294  0.615  0.551  1.0
  O  O16  1  0.316  0.023  0.196  1.0
  O  O17  1  0.684  0.977  0.804  1.0
[/CIF]
.