The crystal structure described by Mn5O3F5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and one F(2) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(6)O2F4 octahedra, corners with three equivalent Mn(4)O3F3 octahedra, and corners with six equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and one F(1) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, and corners with six equivalent Mn(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(6) atoms to form MnO2F4 octahedra that share  a cornercorner with one Mn(2)O3F tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Mn(5)O3F3 octahedra, and edges with four equivalent Mn(3)O2F4 octahedra. In the fourth Mn site, Mn(4) is bonded to three equivalent O(1) and three equivalent F(5) atoms to form MnO3F3 octahedra that share corners with three equivalent Mn(1)O3F tetrahedra, edges with three equivalent Mn(3)O2F4 octahedra, and edges with three equivalent Mn(6)O2F4 octahedra. In the fifth Mn site, Mn(5) is bonded to three equivalent O(2) and three equivalent F(6) atoms to form MnO3F3 octahedra that share corners with three equivalent Mn(2)O3F tetrahedra, edges with three equivalent Mn(3)O2F4 octahedra, and edges with three equivalent Mn(6)O2F4 octahedra. In the sixth Mn site, Mn(6) is bonded to two equivalent O(2), one F(2), one F(3), and two equivalent F(5) atoms to form MnO2F4 octahedra that share  a cornercorner with one Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Mn(5)O3F3 octahedra, and edges with four equivalent Mn(6)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O site, O(2) is bonded to one Mn(2), one Mn(5), and two equivalent Mn(6) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mn(2) and three equivalent Mn(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mn(1) and three equivalent Mn(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(6) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(3) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(6) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(5) and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.364
_cell_length_b   6.365
_cell_length_c   6.366
_cell_angle_alpha   60.666
_cell_angle_beta   60.693
_cell_angle_gamma   60.698
_symmetry_Int_Tables_number   1
_cell_volume   185.163
_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
  F  F0  1  0.123  0.123  0.123  1.0
  F  F1  1  0.617  0.618  0.617  1.0
  F  F2  1  0.612  0.612  0.187  1.0
  F  F3  1  0.612  0.187  0.612  1.0
  F  F4  1  0.187  0.612  0.612  1.0
  Mn  Mn5  1  0.980  0.980  0.980  1.0
  Mn  Mn6  1  0.381  0.886  0.381  1.0
  Mn  Mn7  1  0.886  0.381  0.381  1.0
  Mn  Mn8  1  0.381  0.381  0.886  1.0
  Mn  Mn9  1  0.371  0.371  0.371  1.0
  O  O10  1  0.587  0.130  0.131  1.0
  O  O11  1  0.130  0.587  0.131  1.0
  O  O12  1  0.130  0.131  0.587  1.0
[/CIF]
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The crystal structure described by Mn5O3F5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and one F(2) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(6)O2F4 octahedra, corners with three equivalent Mn(4)O3F3 octahedra, and corners with six equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and one F(1) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, and corners with six equivalent Mn(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(6) atoms to form MnO2F4 octahedra that share  a cornercorner with one Mn(2)O3F tetrahedra, corners with two equivalent Mn(1)O3F tetrahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Mn(5)O3F3 octahedra, and edges with four equivalent Mn(3)O2F4 octahedra. In the fourth Mn site, Mn(4) is bonded to three equivalent O(1) and three equivalent F(5) atoms to form MnO3F3 octahedra that share corners with three equivalent Mn(1)O3F tetrahedra, edges with three equivalent Mn(3)O2F4 octahedra, and edges with three equivalent Mn(6)O2F4 octahedra. In the fifth Mn site, Mn(5) is bonded to three equivalent O(2) and three equivalent F(6) atoms to form MnO3F3 octahedra that share corners with three equivalent Mn(2)O3F tetrahedra, edges with three equivalent Mn(3)O2F4 octahedra, and edges with three equivalent Mn(6)O2F4 octahedra. In the sixth Mn site, Mn(6) is bonded to two equivalent O(2), one F(2), one F(3), and two equivalent F(5) atoms to form MnO2F4 octahedra that share  a cornercorner with one Mn(1)O3F tetrahedra, corners with two equivalent Mn(2)O3F tetrahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Mn(5)O3F3 octahedra, and edges with four equivalent Mn(6)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O site, O(2) is bonded to one Mn(2), one Mn(5), and two equivalent Mn(6) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mn(2) and three equivalent Mn(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mn(1) and three equivalent Mn(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(6) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(3) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(6) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(5) and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.364
_cell_length_b   6.365
_cell_length_c   6.366
_cell_angle_alpha   60.666
_cell_angle_beta   60.693
_cell_angle_gamma   60.698
_symmetry_Int_Tables_number   1
_cell_volume   185.163
_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
  F  F0  1  0.123  0.123  0.123  1.0
  F  F1  1  0.617  0.618  0.617  1.0
  F  F2  1  0.612  0.612  0.187  1.0
  F  F3  1  0.612  0.187  0.612  1.0
  F  F4  1  0.187  0.612  0.612  1.0
  Mn  Mn5  1  0.980  0.980  0.980  1.0
  Mn  Mn6  1  0.381  0.886  0.381  1.0
  Mn  Mn7  1  0.886  0.381  0.381  1.0
  Mn  Mn8  1  0.381  0.381  0.886  1.0
  Mn  Mn9  1  0.371  0.371  0.371  1.0
  O  O10  1  0.587  0.130  0.131  1.0
  O  O11  1  0.130  0.587  0.131  1.0
  O  O12  1  0.130  0.131  0.587  1.0
[/CIF]
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