The structure described by Fe4As5O13 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(15), one O(16), one O(17), and one O(18) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom 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(11), one O(16), one O(19), 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 57-58°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(15), one O(20), one O(5), 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 53-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(13), one O(20), one O(23), one O(3), and one O(4) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the sixth Fe site, Fe(6) is bonded to one O(14), one O(19), one O(2), one O(24), one O(3), and one O(4) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the seventh Fe site, Fe(7) is bonded to one O(14), one O(18), one O(22), one O(23), one O(4), and one O(7) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the eighth Fe site, Fe(8) is bonded to one O(13), one O(17), one O(21), one O(24), one O(3), and one O(8) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are ten inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal non-coplanar geometry to one O(15), one O(2), and one O(26) atom. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(16), and one O(25) atom. In the third As site, As(3) is bonded in a distorted trigonal non-coplanar geometry to one O(18), one O(21), and one O(6) atom. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to one O(17), one O(22), and one O(5) atom. In the fifth As site, As(5) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(25), and one O(4) atom. In the sixth As site, As(6) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(26), and one O(3) atom. In the seventh As site, As(7) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(22), and one O(24) atom. In the eighth As site, As(8) is bonded in a distorted trigonal non-coplanar geometry to one O(21), one O(23), and one O(9) atom. In the ninth As site, As(9) is bonded in a distorted T-shaped geometry to one O(14), one O(19), and one O(7) atom. In the tenth As site, As(10) is bonded in a distorted T-shaped geometry to one O(13), one O(20), and one O(8) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one As(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(6), and one As(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), one Fe(6), one Fe(8), and one As(6) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Fe(5), one Fe(6), one Fe(7), 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(4), and one As(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one As(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(8), and one As(10) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one As(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(7) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one As(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one As(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Fe(5), one Fe(8), and one As(10) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Fe(6), one Fe(7), and one As(9) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one As(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one As(2) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Fe(1), one Fe(8), and one As(4) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Fe(1), one Fe(7), and one As(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one As(9) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Fe(4), one Fe(5), and one As(10) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Fe(8), one As(3), and one As(8) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Fe(7), one As(4), and one As(7) atom. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Fe(5), one Fe(7), and one As(8) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Fe(6), one Fe(8), and one As(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one As(2) and one As(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one As(1) and one As(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4As5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.072
_cell_length_b   9.227
_cell_length_c   9.293
_cell_angle_alpha   94.272
_cell_angle_beta   116.377
_cell_angle_gamma   111.762
_symmetry_Int_Tables_number   1
_cell_volume   619.896
_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  0.997  0.500  0.001  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.740  0.306  0.618  1.0
  Fe  Fe3  1  0.257  0.693  0.381  1.0
  Fe  Fe4  1  0.350  0.882  0.800  1.0
  Fe  Fe5  1  0.651  0.121  0.197  1.0
  Fe  Fe6  1  0.469  0.723  0.108  1.0
  Fe  Fe7  1  0.531  0.278  0.894  1.0
  As  As8  1  0.100  0.293  0.304  1.0
  As  As9  1  0.901  0.706  0.696  1.0
  As  As10  1  0.162  0.338  0.835  1.0
  As  As11  1  0.843  0.668  0.166  1.0
  As  As12  1  0.211  0.932  0.096  1.0
  As  As13  1  0.790  0.068  0.905  1.0
  As  As14  1  0.526  0.408  0.260  1.0
  As  As15  1  0.473  0.592  0.743  1.0
  As  As16  1  0.697  0.946  0.456  1.0
  As  As17  1  0.302  0.052  0.540  1.0
  O  O18  1  0.098  0.710  0.689  1.0
  O  O19  1  0.904  0.289  0.312  1.0
  O  O20  1  0.625  0.086  0.961  1.0
  O  O21  1  0.375  0.903  0.042  1.0
  O  O22  1  0.009  0.657  0.356  1.0
  O  O23  1  0.992  0.346  0.647  1.0
  O  O24  1  0.478  0.761  0.344  1.0
  O  O25  1  0.516  0.236  0.637  1.0
  O  O26  1  0.274  0.567  0.554  1.0
  O  O27  1  0.728  0.438  0.449  1.0
  O  O28  1  0.866  0.262  0.858  1.0
  O  O29  1  0.133  0.739  0.145  1.0
  O  O30  1  0.285  0.062  0.729  1.0
  O  O31  1  0.711  0.932  0.264  1.0
  O  O32  1  0.140  0.467  0.222  1.0
  O  O33  1  0.861  0.534  0.779  1.0
  O  O34  1  0.781  0.481  0.029  1.0
  O  O35  1  0.228  0.529  0.979  1.0
  O  O36  1  0.621  0.104  0.415  1.0
  O  O37  1  0.382  0.894  0.584  1.0
  O  O38  1  0.366  0.412  0.800  1.0
  O  O39  1  0.625  0.590  0.192  1.0
  O  O40  1  0.480  0.741  0.891  1.0
  O  O41  1  0.519  0.256  0.122  1.0
  O  O42  1  0.019  0.876  0.888  1.0
  O  O43  1  0.985  0.125  0.113  1.0
[/CIF]
.
The structure described by Fe4As5O13 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(15), one O(16), one O(17), and one O(18) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom 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(11), one O(16), one O(19), 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 57-58°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(15), one O(20), one O(5), 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 53-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(13), one O(20), one O(23), one O(3), and one O(4) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the sixth Fe site, Fe(6) is bonded to one O(14), one O(19), one O(2), one O(24), one O(3), and one O(4) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the seventh Fe site, Fe(7) is bonded to one O(14), one O(18), one O(22), one O(23), one O(4), and one O(7) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the eighth Fe site, Fe(8) is bonded to one O(13), one O(17), one O(21), one O(24), one O(3), and one O(8) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are ten inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal non-coplanar geometry to one O(15), one O(2), and one O(26) atom. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(16), and one O(25) atom. In the third As site, As(3) is bonded in a distorted trigonal non-coplanar geometry to one O(18), one O(21), and one O(6) atom. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to one O(17), one O(22), and one O(5) atom. In the fifth As site, As(5) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(25), and one O(4) atom. In the sixth As site, As(6) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(26), and one O(3) atom. In the seventh As site, As(7) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(22), and one O(24) atom. In the eighth As site, As(8) is bonded in a distorted trigonal non-coplanar geometry to one O(21), one O(23), and one O(9) atom. In the ninth As site, As(9) is bonded in a distorted T-shaped geometry to one O(14), one O(19), and one O(7) atom. In the tenth As site, As(10) is bonded in a distorted T-shaped geometry to one O(13), one O(20), and one O(8) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one As(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(6), and one As(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), one Fe(6), one Fe(8), and one As(6) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Fe(5), one Fe(6), one Fe(7), 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(4), and one As(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one As(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(8), and one As(10) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one As(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one As(7) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one As(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one As(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Fe(5), one Fe(8), and one As(10) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Fe(6), one Fe(7), and one As(9) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one As(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one As(2) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Fe(1), one Fe(8), and one As(4) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Fe(1), one Fe(7), and one As(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one As(9) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Fe(4), one Fe(5), and one As(10) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Fe(8), one As(3), and one As(8) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Fe(7), one As(4), and one As(7) atom. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Fe(5), one Fe(7), and one As(8) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Fe(6), one Fe(8), and one As(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one As(2) and one As(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one As(1) and one As(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4As5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.072
_cell_length_b   9.227
_cell_length_c   9.293
_cell_angle_alpha   94.272
_cell_angle_beta   116.377
_cell_angle_gamma   111.762
_symmetry_Int_Tables_number   1
_cell_volume   619.896
_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  0.997  0.500  0.001  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.740  0.306  0.618  1.0
  Fe  Fe3  1  0.257  0.693  0.381  1.0
  Fe  Fe4  1  0.350  0.882  0.800  1.0
  Fe  Fe5  1  0.651  0.121  0.197  1.0
  Fe  Fe6  1  0.469  0.723  0.108  1.0
  Fe  Fe7  1  0.531  0.278  0.894  1.0
  As  As8  1  0.100  0.293  0.304  1.0
  As  As9  1  0.901  0.706  0.696  1.0
  As  As10  1  0.162  0.338  0.835  1.0
  As  As11  1  0.843  0.668  0.166  1.0
  As  As12  1  0.211  0.932  0.096  1.0
  As  As13  1  0.790  0.068  0.905  1.0
  As  As14  1  0.526  0.408  0.260  1.0
  As  As15  1  0.473  0.592  0.743  1.0
  As  As16  1  0.697  0.946  0.456  1.0
  As  As17  1  0.302  0.052  0.540  1.0
  O  O18  1  0.098  0.710  0.689  1.0
  O  O19  1  0.904  0.289  0.312  1.0
  O  O20  1  0.625  0.086  0.961  1.0
  O  O21  1  0.375  0.903  0.042  1.0
  O  O22  1  0.009  0.657  0.356  1.0
  O  O23  1  0.992  0.346  0.647  1.0
  O  O24  1  0.478  0.761  0.344  1.0
  O  O25  1  0.516  0.236  0.637  1.0
  O  O26  1  0.274  0.567  0.554  1.0
  O  O27  1  0.728  0.438  0.449  1.0
  O  O28  1  0.866  0.262  0.858  1.0
  O  O29  1  0.133  0.739  0.145  1.0
  O  O30  1  0.285  0.062  0.729  1.0
  O  O31  1  0.711  0.932  0.264  1.0
  O  O32  1  0.140  0.467  0.222  1.0
  O  O33  1  0.861  0.534  0.779  1.0
  O  O34  1  0.781  0.481  0.029  1.0
  O  O35  1  0.228  0.529  0.979  1.0
  O  O36  1  0.621  0.104  0.415  1.0
  O  O37  1  0.382  0.894  0.584  1.0
  O  O38  1  0.366  0.412  0.800  1.0
  O  O39  1  0.625  0.590  0.192  1.0
  O  O40  1  0.480  0.741  0.891  1.0
  O  O41  1  0.519  0.256  0.122  1.0
  O  O42  1  0.019  0.876  0.888  1.0
  O  O43  1  0.985  0.125  0.113  1.0
[/CIF]
.