The material structure described by Fe4As5O13 crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third Fe site, Fe(3) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(13), one O(7), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(2), one O(4), one O(7), and one O(9) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are five inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(12), and one O(8) atom. In the second As site, As(2) is bonded in a 3-coordinate geometry to one O(11), one O(3), and one O(9) atom. In the third As site, As(3) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(2), and one O(6) atom. In the fourth As site, As(4) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(13), and one O(5) atom. In the fifth As site, As(5) is bonded in a distorted T-shaped geometry to one O(10), one O(4), and one O(7) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one As(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), two equivalent Fe(4), and one As(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one As(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one As(3) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Fe(4), one Fe(5), and one As(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one As(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one As(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one As(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(5), one As(2), and one As(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one As(1) and one As(3) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one As(4) atom. is represented by the CIF file [CIF]
data_Fe4As5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.976
_cell_length_b   9.065
_cell_length_c   9.136
_cell_angle_alpha   94.255
_cell_angle_beta   116.513
_cell_angle_gamma   112.033
_symmetry_Int_Tables_number   1
_cell_volume   589.875
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.737  0.302  0.619  1.0
  Fe  Fe3  1  0.263  0.698  0.381  1.0
  Fe  Fe4  1  0.351  0.879  0.806  1.0
  Fe  Fe5  1  0.649  0.121  0.194  1.0
  Fe  Fe6  1  0.466  0.727  0.103  1.0
  Fe  Fe7  1  0.534  0.273  0.897  1.0
  As  As8  1  0.899  0.709  0.697  1.0
  As  As9  1  0.101  0.291  0.303  1.0
  As  As10  1  0.165  0.335  0.835  1.0
  As  As11  1  0.835  0.665  0.165  1.0
  As  As12  1  0.213  0.935  0.100  1.0
  As  As13  1  0.787  0.065  0.900  1.0
  As  As14  1  0.527  0.410  0.259  1.0
  As  As15  1  0.473  0.590  0.741  1.0
  As  As16  1  0.699  0.947  0.458  1.0
  As  As17  1  0.301  0.053  0.542  1.0
  O  O18  1  0.093  0.707  0.687  1.0
  O  O19  1  0.907  0.293  0.313  1.0
  O  O20  1  0.627  0.092  0.956  1.0
  O  O21  1  0.373  0.908  0.044  1.0
  O  O22  1  0.001  0.651  0.353  1.0
  O  O23  1  0.999  0.349  0.647  1.0
  O  O24  1  0.480  0.762  0.352  1.0
  O  O25  1  0.520  0.238  0.648  1.0
  O  O26  1  0.266  0.564  0.556  1.0
  O  O27  1  0.734  0.436  0.444  1.0
  O  O28  1  0.866  0.261  0.856  1.0
  O  O29  1  0.134  0.739  0.144  1.0
  O  O30  1  0.289  0.066  0.733  1.0
  O  O31  1  0.711  0.934  0.267  1.0
  O  O32  1  0.139  0.465  0.221  1.0
  O  O33  1  0.861  0.535  0.779  1.0
  O  O34  1  0.774  0.476  0.025  1.0
  O  O35  1  0.226  0.524  0.975  1.0
  O  O36  1  0.620  0.104  0.418  1.0
  O  O37  1  0.380  0.896  0.582  1.0
  O  O38  1  0.372  0.411  0.805  1.0
  O  O39  1  0.628  0.589  0.195  1.0
  O  O40  1  0.980  0.123  0.110  1.0
  O  O41  1  0.516  0.260  0.114  1.0
  O  O42  1  0.020  0.877  0.890  1.0
  O  O43  1  0.484  0.740  0.886  1.0
[/CIF]
.
The material structure described by Fe4As5O13 crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third Fe site, Fe(3) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(13), one O(7), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(2), one O(4), one O(7), and one O(9) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are five inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(12), and one O(8) atom. In the second As site, As(2) is bonded in a 3-coordinate geometry to one O(11), one O(3), and one O(9) atom. In the third As site, As(3) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(2), and one O(6) atom. In the fourth As site, As(4) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(13), and one O(5) atom. In the fifth As site, As(5) is bonded in a distorted T-shaped geometry to one O(10), one O(4), and one O(7) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one As(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), two equivalent Fe(4), and one As(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one As(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one As(3) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Fe(4), one Fe(5), and one As(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one As(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(5), and one As(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one As(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(5), one As(2), and one As(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one As(1) and one As(3) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one As(4) atom. is represented by the CIF file [CIF]
data_Fe4As5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.976
_cell_length_b   9.065
_cell_length_c   9.136
_cell_angle_alpha   94.255
_cell_angle_beta   116.513
_cell_angle_gamma   112.033
_symmetry_Int_Tables_number   1
_cell_volume   589.875
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.737  0.302  0.619  1.0
  Fe  Fe3  1  0.263  0.698  0.381  1.0
  Fe  Fe4  1  0.351  0.879  0.806  1.0
  Fe  Fe5  1  0.649  0.121  0.194  1.0
  Fe  Fe6  1  0.466  0.727  0.103  1.0
  Fe  Fe7  1  0.534  0.273  0.897  1.0
  As  As8  1  0.899  0.709  0.697  1.0
  As  As9  1  0.101  0.291  0.303  1.0
  As  As10  1  0.165  0.335  0.835  1.0
  As  As11  1  0.835  0.665  0.165  1.0
  As  As12  1  0.213  0.935  0.100  1.0
  As  As13  1  0.787  0.065  0.900  1.0
  As  As14  1  0.527  0.410  0.259  1.0
  As  As15  1  0.473  0.590  0.741  1.0
  As  As16  1  0.699  0.947  0.458  1.0
  As  As17  1  0.301  0.053  0.542  1.0
  O  O18  1  0.093  0.707  0.687  1.0
  O  O19  1  0.907  0.293  0.313  1.0
  O  O20  1  0.627  0.092  0.956  1.0
  O  O21  1  0.373  0.908  0.044  1.0
  O  O22  1  0.001  0.651  0.353  1.0
  O  O23  1  0.999  0.349  0.647  1.0
  O  O24  1  0.480  0.762  0.352  1.0
  O  O25  1  0.520  0.238  0.648  1.0
  O  O26  1  0.266  0.564  0.556  1.0
  O  O27  1  0.734  0.436  0.444  1.0
  O  O28  1  0.866  0.261  0.856  1.0
  O  O29  1  0.134  0.739  0.144  1.0
  O  O30  1  0.289  0.066  0.733  1.0
  O  O31  1  0.711  0.934  0.267  1.0
  O  O32  1  0.139  0.465  0.221  1.0
  O  O33  1  0.861  0.535  0.779  1.0
  O  O34  1  0.774  0.476  0.025  1.0
  O  O35  1  0.226  0.524  0.975  1.0
  O  O36  1  0.620  0.104  0.418  1.0
  O  O37  1  0.380  0.896  0.582  1.0
  O  O38  1  0.372  0.411  0.805  1.0
  O  O39  1  0.628  0.589  0.195  1.0
  O  O40  1  0.980  0.123  0.110  1.0
  O  O41  1  0.516  0.260  0.114  1.0
  O  O42  1  0.020  0.877  0.890  1.0
  O  O43  1  0.484  0.740  0.886  1.0
[/CIF]
.