The material described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(7), one O(8), one F(1), and one F(3) atom to form MgO4F2 octahedra that share  a cornercorner with one Mn(6)O3F3 octahedra,  a cornercorner with one Mn(4)O4F2 octahedra,  a cornercorner with one Mn(1)O4F square pyramid, edges with two equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mn(1)O4F square pyramid,  a faceface with one Mn(6)O3F3 octahedra, and  a faceface with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(6), one O(7), one O(8), and one F(2) atom to form MnO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(6)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-82°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(7), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with four equivalent Mn(4)O4F2 octahedra,  an edgeedge with one Mn(3)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and  an edgeedge with one Mn(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 26-61°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one F(2), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with two equivalent Mn(4)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 40-57°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(5), one O(8), one F(1), and one F(3) atom to form distorted MnO4F2 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F square pyramids,  an edgeedge with one Mn(6)O3F3 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one F(3) atom. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(7), one O(8), one F(1), one F(2), and one F(4) atom to form distorted MnO3F3 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with three equivalent Mn(1)O4F square pyramids,  an edgeedge with one Mn(4)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 26-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(6) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one Mn(6) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   7.661
_cell_length_c   5.720
_cell_angle_alpha   94.681
_cell_angle_beta   97.309
_cell_angle_gamma   86.408
_symmetry_Int_Tables_number   1
_cell_volume   220.998
_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  0.970  0.845  0.337  1.0
  Mn  Mn1  1  0.457  0.984  0.505  1.0
  Mn  Mn2  1  0.483  0.643  0.177  1.0
  Mn  Mn3  1  0.523  0.346  0.810  1.0
  Mn  Mn4  1  0.966  0.645  0.715  1.0
  Mn  Mn5  1  0.981  0.323  0.346  1.0
  Mn  Mn6  1  0.058  0.013  0.957  1.0
  O  O7  1  0.797  0.424  0.643  1.0
  O  O8  1  0.888  0.095  0.231  1.0
  O  O9  1  0.673  0.758  0.476  1.0
  O  O10  1  0.706  0.432  0.123  1.0
  O  O11  1  0.294  0.562  0.881  1.0
  O  O12  1  0.311  0.226  0.522  1.0
  O  O13  1  0.300  0.880  0.194  1.0
  O  O14  1  0.151  0.878  0.679  1.0
  F  F15  1  0.806  0.778  0.008  1.0
  F  F16  1  0.718  0.087  0.761  1.0
  F  F17  1  0.143  0.570  0.370  1.0
  F  F18  1  0.275  0.227  0.990  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(3), one O(7), one O(8), one F(1), and one F(3) atom to form MgO4F2 octahedra that share  a cornercorner with one Mn(6)O3F3 octahedra,  a cornercorner with one Mn(4)O4F2 octahedra,  a cornercorner with one Mn(1)O4F square pyramid, edges with two equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mn(1)O4F square pyramid,  a faceface with one Mn(6)O3F3 octahedra, and  a faceface with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(6), one O(7), one O(8), and one F(2) atom to form MnO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(6)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-82°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(7), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with four equivalent Mn(4)O4F2 octahedra,  an edgeedge with one Mn(3)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and  an edgeedge with one Mn(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 26-61°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one F(2), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with two equivalent Mn(4)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 40-57°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(5), one O(8), one F(1), and one F(3) atom to form distorted MnO4F2 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F square pyramids,  an edgeedge with one Mn(6)O3F3 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one F(3) atom. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(7), one O(8), one F(1), one F(2), and one F(4) atom to form distorted MnO3F3 octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with three equivalent Mn(1)O4F square pyramids,  an edgeedge with one Mn(4)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 26-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(6) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one Mn(6) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   7.661
_cell_length_c   5.720
_cell_angle_alpha   94.681
_cell_angle_beta   97.309
_cell_angle_gamma   86.408
_symmetry_Int_Tables_number   1
_cell_volume   220.998
_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  0.970  0.845  0.337  1.0
  Mn  Mn1  1  0.457  0.984  0.505  1.0
  Mn  Mn2  1  0.483  0.643  0.177  1.0
  Mn  Mn3  1  0.523  0.346  0.810  1.0
  Mn  Mn4  1  0.966  0.645  0.715  1.0
  Mn  Mn5  1  0.981  0.323  0.346  1.0
  Mn  Mn6  1  0.058  0.013  0.957  1.0
  O  O7  1  0.797  0.424  0.643  1.0
  O  O8  1  0.888  0.095  0.231  1.0
  O  O9  1  0.673  0.758  0.476  1.0
  O  O10  1  0.706  0.432  0.123  1.0
  O  O11  1  0.294  0.562  0.881  1.0
  O  O12  1  0.311  0.226  0.522  1.0
  O  O13  1  0.300  0.880  0.194  1.0
  O  O14  1  0.151  0.878  0.679  1.0
  F  F15  1  0.806  0.778  0.008  1.0
  F  F16  1  0.718  0.087  0.761  1.0
  F  F17  1  0.143  0.570  0.370  1.0
  F  F18  1  0.275  0.227  0.990  1.0
[/CIF]
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