The material described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Mn(5)O3F2 square pyramids, corners with two equivalent Mn(4)O4F square pyramids, and edges with two equivalent Mn(3)O4F2 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(8), and one F(4) atom to form MnO4F square pyramids that share corners with two equivalent Mn(5)O3F2 square pyramids, corners with two equivalent Mn(4)O4F square pyramids, and  an edgeedge with one Mn(3)O4F2 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(8), one F(2), and one F(3) atom. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(6), one O(7), one F(3), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with three equivalent Mn(4)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  an edgeedge with one Mn(1)O4F square pyramid. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), one O(6), one O(7), and one F(1) atom to form distorted MnO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, corners with two equivalent Mn(1)O4F square pyramids, and  an edgeedge with one Mn(5)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 39-55°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(5), one F(1), and one F(2) atom to form distorted MnO3F2 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(1)O4F square pyramids, and  an edgeedge with one Mn(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 33-44°. In the sixth Mn site, Mn(6) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mn(4) and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Mn(1) and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   5.204
_cell_length_c   8.879
_cell_angle_alpha   89.053
_cell_angle_beta   88.349
_cell_angle_gamma   90.821
_symmetry_Int_Tables_number   1
_cell_volume   240.887
_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  0.972  0.507  0.517  1.0
  Mn  Mn1  1  0.063  0.026  0.007  1.0
  Mn  Mn2  1  0.061  0.021  0.326  1.0
  Mn  Mn3  1  0.028  0.994  0.681  1.0
  Mn  Mn4  1  0.453  0.508  0.825  1.0
  Mn  Mn5  1  0.440  0.512  0.165  1.0
  Mn  Mn6  1  0.461  0.522  0.508  1.0
  O  O7  1  0.228  0.839  0.164  1.0
  O  O8  1  0.184  0.831  0.507  1.0
  O  O9  1  0.204  0.836  0.837  1.0
  O  O10  1  0.294  0.320  0.991  1.0
  O  O11  1  0.254  0.371  0.357  1.0
  O  O12  1  0.251  0.358  0.663  1.0
  O  O13  1  0.687  0.632  0.658  1.0
  O  O14  1  0.863  0.143  0.169  1.0
  F  F15  1  0.669  0.643  0.985  1.0
  F  F16  1  0.722  0.628  0.353  1.0
  F  F17  1  0.814  0.159  0.510  1.0
  F  F18  1  0.824  0.149  0.842  1.0
[/CIF]
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The material described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Mn(5)O3F2 square pyramids, corners with two equivalent Mn(4)O4F square pyramids, and edges with two equivalent Mn(3)O4F2 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(8), and one F(4) atom to form MnO4F square pyramids that share corners with two equivalent Mn(5)O3F2 square pyramids, corners with two equivalent Mn(4)O4F square pyramids, and  an edgeedge with one Mn(3)O4F2 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(8), one F(2), and one F(3) atom. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(6), one O(7), one F(3), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with three equivalent Mn(4)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and  an edgeedge with one Mn(1)O4F square pyramid. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), one O(6), one O(7), and one F(1) atom to form distorted MnO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, corners with two equivalent Mn(1)O4F square pyramids, and  an edgeedge with one Mn(5)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 39-55°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(5), one F(1), and one F(2) atom to form distorted MnO3F2 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(1)O4F square pyramids, and  an edgeedge with one Mn(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 33-44°. In the sixth Mn site, Mn(6) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mn(4) and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Mn(1) and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   5.204
_cell_length_c   8.879
_cell_angle_alpha   89.053
_cell_angle_beta   88.349
_cell_angle_gamma   90.821
_symmetry_Int_Tables_number   1
_cell_volume   240.887
_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  0.972  0.507  0.517  1.0
  Mn  Mn1  1  0.063  0.026  0.007  1.0
  Mn  Mn2  1  0.061  0.021  0.326  1.0
  Mn  Mn3  1  0.028  0.994  0.681  1.0
  Mn  Mn4  1  0.453  0.508  0.825  1.0
  Mn  Mn5  1  0.440  0.512  0.165  1.0
  Mn  Mn6  1  0.461  0.522  0.508  1.0
  O  O7  1  0.228  0.839  0.164  1.0
  O  O8  1  0.184  0.831  0.507  1.0
  O  O9  1  0.204  0.836  0.837  1.0
  O  O10  1  0.294  0.320  0.991  1.0
  O  O11  1  0.254  0.371  0.357  1.0
  O  O12  1  0.251  0.358  0.663  1.0
  O  O13  1  0.687  0.632  0.658  1.0
  O  O14  1  0.863  0.143  0.169  1.0
  F  F15  1  0.669  0.643  0.985  1.0
  F  F16  1  0.722  0.628  0.353  1.0
  F  F17  1  0.814  0.159  0.510  1.0
  F  F18  1  0.824  0.149  0.842  1.0
[/CIF]
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