The material described by MgMn4O7F crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one F(1) atom to form MgO5F octahedra that share corners with four equivalent Mn(1)O4F square pyramids, edges with two equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one F(1) atom to form distorted MnO4F square pyramids that share corners with three equivalent Mn(4)O5F octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with four equivalent Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(7) atom. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Mn(1)O4F square pyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Mn(4)O5F octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(1)O4F square pyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(1), one Mn(1), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.050
_cell_length_b   6.166
_cell_length_c   4.956
_cell_angle_alpha   86.302
_cell_angle_beta   81.478
_cell_angle_gamma   78.280
_symmetry_Int_Tables_number   1
_cell_volume   149.348
_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
  Mg  Mg0  1  0.526  0.081  0.280  1.0
  Mn  Mn1  1  0.040  0.878  0.745  1.0
  Mn  Mn2  1  0.991  0.332  0.263  1.0
  Mn  Mn3  1  0.490  0.350  0.752  1.0
  Mn  Mn4  1  0.463  0.613  0.232  1.0
  O  O5  1  0.264  0.170  0.982  1.0
  O  O6  1  0.273  0.872  0.416  1.0
  O  O7  1  0.281  0.361  0.458  1.0
  O  O8  1  0.257  0.621  0.923  1.0
  O  O9  1  0.692  0.347  0.053  1.0
  O  O10  1  0.710  0.533  0.503  1.0
  O  O11  1  0.766  0.103  0.574  1.0
  F  F12  1  0.761  0.847  0.055  1.0
[/CIF]
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The material described by MgMn4O7F crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one F(1) atom to form MgO5F octahedra that share corners with four equivalent Mn(1)O4F square pyramids, edges with two equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one F(1) atom to form distorted MnO4F square pyramids that share corners with three equivalent Mn(4)O5F octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with four equivalent Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(7) atom. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Mn(1)O4F square pyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Mn(4)O5F octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(1)O4F square pyramids, edges with two equivalent Mg(1)O5F octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(1), one Mn(1), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.050
_cell_length_b   6.166
_cell_length_c   4.956
_cell_angle_alpha   86.302
_cell_angle_beta   81.478
_cell_angle_gamma   78.280
_symmetry_Int_Tables_number   1
_cell_volume   149.348
_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
  Mg  Mg0  1  0.526  0.081  0.280  1.0
  Mn  Mn1  1  0.040  0.878  0.745  1.0
  Mn  Mn2  1  0.991  0.332  0.263  1.0
  Mn  Mn3  1  0.490  0.350  0.752  1.0
  Mn  Mn4  1  0.463  0.613  0.232  1.0
  O  O5  1  0.264  0.170  0.982  1.0
  O  O6  1  0.273  0.872  0.416  1.0
  O  O7  1  0.281  0.361  0.458  1.0
  O  O8  1  0.257  0.621  0.923  1.0
  O  O9  1  0.692  0.347  0.053  1.0
  O  O10  1  0.710  0.533  0.503  1.0
  O  O11  1  0.766  0.103  0.574  1.0
  F  F12  1  0.761  0.847  0.055  1.0
[/CIF]
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