The crystal structure described by Fe3(OF)2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and corners with two equivalent Fe(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 57-73°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(7)O2F4 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and corners with two equivalent Fe(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 57-73°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(6), and one F(8) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra, corners with two equivalent Fe(1)O2F2 tetrahedra, corners with two equivalent Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(7)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(4), one F(5), and one F(7) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra, corners with two equivalent Fe(1)O2F2 tetrahedra, corners with two equivalent Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(7)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(5), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(8)O2F4 octahedra,  a cornercorner with one Fe(1)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the sixth Fe site, Fe(6) is bonded to one O(4), one O(7), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(7)O2F4 octahedra,  a cornercorner with one Fe(1)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the seventh Fe site, Fe(7) is bonded to one O(2), one O(6), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O2F4 octahedra,  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(8), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra,  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(4) atom. In the tenth Fe site, Fe(10) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), one F(2), and one F(3) atom. In the eleventh Fe site, Fe(11) is bonded to one O(6), one O(8), one F(7), and one F(8) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(7)O2F4 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and corners with two equivalent Fe(12)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 49-73°. In the twelfth Fe site, Fe(12) is bonded to one O(5), one O(7), one F(7), and one F(8) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and corners with two equivalent Fe(11)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-73°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(8) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(3)Fe4 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(2)Fe4 tetrahedra. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(7) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra, corners with two equivalent O(3)Fe4 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(1)Fe4 tetrahedra. In the third O site, O(3) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(4)Fe4 tetrahedra,  a cornercorner with one O(5)Fe4 tetrahedra, corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(4)Fe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra, corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(3)Fe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(10), one Fe(12), one Fe(5), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra, corners with two equivalent O(6)Fe4 tetrahedra, corners with two equivalent O(8)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(7)Fe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(10), one Fe(11), one Fe(7), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(7)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(8)Fe4 tetrahedra. In the seventh O site, O(7) is bonded to one Fe(10), one Fe(12), one Fe(6), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(4)Fe4 tetrahedra,  a cornercorner with one O(5)Fe4 tetrahedra, corners with two equivalent O(6)Fe4 tetrahedra, corners with two equivalent O(8)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(5)Fe4 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(10), one Fe(11), one Fe(8), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(7)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(6)Fe4 tetrahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(9) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(2) atom. In the third F site, F(3) is bonded to one Fe(10), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form FFe5 square pyramids that share corners with four equivalent F(5)Fe5 square pyramids,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(4)Fe4 tetrahedra, edges with two equivalent F(4)Fe5 square pyramids, edges with two equivalent F(6)Fe5 square pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(6)Fe4 tetrahedra,  an edgeedge with one O(7)Fe4 tetrahedra, and  an edgeedge with one O(8)Fe4 tetrahedra. In the fourth F site, F(4) is bonded to one Fe(5), one Fe(6), one Fe(7), one Fe(8), and one Fe(9) atom to form FFe5 square pyramids that share corners with four equivalent F(6)Fe5 square pyramids,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(4)Fe4 tetrahedra, edges with two equivalent F(3)Fe5 square pyramids, edges with two equivalent F(5)Fe5 square pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(6)Fe4 tetrahedra,  an edgeedge with one O(7)Fe4 tetrahedra, and  an edgeedge with one O(8)Fe4 tetrahedra. In the fifth F site, F(5) is bonded to one Fe(4), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form FFe5 square pyramids that share corners with four equivalent F(3)Fe5 square pyramids,  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, edges with two equivalent F(4)Fe5 square pyramids, edges with two equivalent F(6)Fe5 square pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 tetrahedra, and  an edgeedge with one O(4)Fe4 tetrahedra. In the sixth F site, F(6) is bonded to one Fe(3), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form FFe5 square pyramids that share corners with four equivalent F(4)Fe5 square pyramids,  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, edges with two equivalent F(3)Fe5 square pyramids, edges with two equivalent F(5)Fe5 square pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 tetrahedra, and  an edgeedge with one O(4)Fe4 tetrahedra. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(11), one Fe(12), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(11), one Fe(12), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.222
_cell_length_b   6.399
_cell_length_c   8.595
_cell_angle_alpha   89.913
_cell_angle_beta   90.063
_cell_angle_gamma   89.857
_symmetry_Int_Tables_number   1
_cell_volume   177.227
_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
  F  F0  1  0.500  0.750  0.981  1.0
  F  F1  1  0.500  0.750  0.512  1.0
  F  F2  1  0.500  0.250  0.489  1.0
  F  F3  1  0.500  0.250  0.020  1.0
  Fe  Fe4  1  0.000  0.750  0.819  1.0
  Fe  Fe5  1  0.500  0.250  0.775  1.0
  Fe  Fe6  1  1.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  Fe  Fe8  1  0.500  0.750  0.221  1.0
  Fe  Fe9  1  0.000  0.250  0.181  1.0
  O  O10  1  0.006  0.467  0.730  1.0
  O  O11  1  0.994  0.033  0.730  1.0
  O  O12  1  0.997  0.967  0.271  1.0
  O  O13  1  0.003  0.533  0.271  1.0
[/CIF]
.
The crystal structure described by Fe3(OF)2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and corners with two equivalent Fe(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 57-73°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(7)O2F4 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, and corners with two equivalent Fe(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 57-73°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(6), and one F(8) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra, corners with two equivalent Fe(1)O2F2 tetrahedra, corners with two equivalent Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(7)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(4), one F(5), and one F(7) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra, corners with two equivalent Fe(1)O2F2 tetrahedra, corners with two equivalent Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(7)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(5), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(8)O2F4 octahedra,  a cornercorner with one Fe(1)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the sixth Fe site, Fe(6) is bonded to one O(4), one O(7), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(7)O2F4 octahedra,  a cornercorner with one Fe(1)O2F2 tetrahedra,  a cornercorner with one Fe(12)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the seventh Fe site, Fe(7) is bonded to one O(2), one O(6), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O2F4 octahedra,  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(8), one F(3), one F(4), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra,  a cornercorner with one Fe(11)O2F2 tetrahedra,  a cornercorner with one Fe(2)O2F2 tetrahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(4) atom. In the tenth Fe site, Fe(10) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), one F(2), and one F(3) atom. In the eleventh Fe site, Fe(11) is bonded to one O(6), one O(8), one F(7), and one F(8) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(7)O2F4 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and corners with two equivalent Fe(12)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 49-73°. In the twelfth Fe site, Fe(12) is bonded to one O(5), one O(7), one F(7), and one F(8) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Fe(5)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and corners with two equivalent Fe(11)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-73°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(8) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(3)Fe4 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(2)Fe4 tetrahedra. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(7) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra, corners with two equivalent O(3)Fe4 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(1)Fe4 tetrahedra. In the third O site, O(3) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(4)Fe4 tetrahedra,  a cornercorner with one O(5)Fe4 tetrahedra, corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(4)Fe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom to form OFe4 tetrahedra that share  a cornercorner with one F(3)Fe5 square pyramid,  a cornercorner with one F(4)Fe5 square pyramid,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra, corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra,  an edgeedge with one F(5)Fe5 square pyramid,  an edgeedge with one F(6)Fe5 square pyramid, and  an edgeedge with one O(3)Fe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(10), one Fe(12), one Fe(5), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra, corners with two equivalent O(6)Fe4 tetrahedra, corners with two equivalent O(8)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(7)Fe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(10), one Fe(11), one Fe(7), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(7)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(8)Fe4 tetrahedra. In the seventh O site, O(7) is bonded to one Fe(10), one Fe(12), one Fe(6), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(4)Fe4 tetrahedra,  a cornercorner with one O(5)Fe4 tetrahedra, corners with two equivalent O(6)Fe4 tetrahedra, corners with two equivalent O(8)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(5)Fe4 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(10), one Fe(11), one Fe(8), and one Fe(9) atom to form OFe4 tetrahedra that share  a cornercorner with one F(5)Fe5 square pyramid,  a cornercorner with one F(6)Fe5 square pyramid,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(7)Fe4 tetrahedra,  an edgeedge with one F(3)Fe5 square pyramid,  an edgeedge with one F(4)Fe5 square pyramid, and  an edgeedge with one O(6)Fe4 tetrahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(9) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(2) atom. In the third F site, F(3) is bonded to one Fe(10), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form FFe5 square pyramids that share corners with four equivalent F(5)Fe5 square pyramids,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(4)Fe4 tetrahedra, edges with two equivalent F(4)Fe5 square pyramids, edges with two equivalent F(6)Fe5 square pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(6)Fe4 tetrahedra,  an edgeedge with one O(7)Fe4 tetrahedra, and  an edgeedge with one O(8)Fe4 tetrahedra. In the fourth F site, F(4) is bonded to one Fe(5), one Fe(6), one Fe(7), one Fe(8), and one Fe(9) atom to form FFe5 square pyramids that share corners with four equivalent F(6)Fe5 square pyramids,  a cornercorner with one O(1)Fe4 tetrahedra,  a cornercorner with one O(2)Fe4 tetrahedra,  a cornercorner with one O(3)Fe4 tetrahedra,  a cornercorner with one O(4)Fe4 tetrahedra, edges with two equivalent F(3)Fe5 square pyramids, edges with two equivalent F(5)Fe5 square pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(6)Fe4 tetrahedra,  an edgeedge with one O(7)Fe4 tetrahedra, and  an edgeedge with one O(8)Fe4 tetrahedra. In the fifth F site, F(5) is bonded to one Fe(4), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form FFe5 square pyramids that share corners with four equivalent F(3)Fe5 square pyramids,  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, edges with two equivalent F(4)Fe5 square pyramids, edges with two equivalent F(6)Fe5 square pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 tetrahedra, and  an edgeedge with one O(4)Fe4 tetrahedra. In the sixth F site, F(6) is bonded to one Fe(3), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom to form FFe5 square pyramids that share corners with four equivalent F(4)Fe5 square pyramids,  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(6)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, edges with two equivalent F(3)Fe5 square pyramids, edges with two equivalent F(5)Fe5 square pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 tetrahedra, and  an edgeedge with one O(4)Fe4 tetrahedra. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(11), one Fe(12), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(11), one Fe(12), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.222
_cell_length_b   6.399
_cell_length_c   8.595
_cell_angle_alpha   89.913
_cell_angle_beta   90.063
_cell_angle_gamma   89.857
_symmetry_Int_Tables_number   1
_cell_volume   177.227
_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
  F  F0  1  0.500  0.750  0.981  1.0
  F  F1  1  0.500  0.750  0.512  1.0
  F  F2  1  0.500  0.250  0.489  1.0
  F  F3  1  0.500  0.250  0.020  1.0
  Fe  Fe4  1  0.000  0.750  0.819  1.0
  Fe  Fe5  1  0.500  0.250  0.775  1.0
  Fe  Fe6  1  1.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  Fe  Fe8  1  0.500  0.750  0.221  1.0
  Fe  Fe9  1  0.000  0.250  0.181  1.0
  O  O10  1  0.006  0.467  0.730  1.0
  O  O11  1  0.994  0.033  0.730  1.0
  O  O12  1  0.997  0.967  0.271  1.0
  O  O13  1  0.003  0.533  0.271  1.0
[/CIF]
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