The material described by MgMn6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(4), one O(6), one O(9), one F(1), and one F(2) atom to form MgO4F2 octahedra that share  a cornercorner with one Mn(1)O5F octahedra,  a cornercorner with one Mn(4)O5F octahedra, corners with two equivalent Mn(5)O4F2 octahedra,  a cornercorner with one Mn(2)O5 square pyramid,  a cornercorner with one Mn(3)O5 square pyramid, edges with two equivalent Mn(6)O6 octahedra,  a faceface with one Mn(1)O5F octahedra, and  a faceface with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(3), one O(6), one O(9), and one F(2) atom to form MnO5F octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids,  an edgeedge with one Mn(5)O4F2 octahedra,  an edgeedge with one Mn(4)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(7) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-73°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-73°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(4), one O(7), one O(8), one O(9), and one F(1) atom to form MnO5F octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids,  an edgeedge with one Mn(5)O4F2 octahedra,  an edgeedge with one Mn(1)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids,  an edgeedge with one Mn(1)O5F octahedra, and  an edgeedge with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(1)O5F octahedra, corners with three equivalent Mn(4)O5F octahedra, edges with two equivalent Mg(1)O4F2 octahedra,  an edgeedge with one Mn(2)O5 square pyramid, and  an edgeedge with one Mn(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 38-58°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted corner-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), one Mn(3), and one Mn(6) atom to form corner-sharing OMgMn3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(1), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.076
_cell_length_b   5.915
_cell_length_c   5.656
_cell_angle_alpha   82.819
_cell_angle_beta   72.997
_cell_angle_gamma   73.017
_symmetry_Int_Tables_number   1
_cell_volume   216.307
_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  0.005  0.492  0.993  1.0
  Mn  Mn1  1  0.832  0.675  0.621  1.0
  Mn  Mn2  1  0.666  0.275  0.385  1.0
  Mn  Mn3  1  0.342  0.718  0.608  1.0
  Mn  Mn4  1  0.177  0.318  0.369  1.0
  Mn  Mn5  1  0.505  0.995  0.997  1.0
  Mn  Mn6  1  0.005  0.989  0.003  1.0
  O  O7  1  0.669  0.988  0.649  1.0
  O  O8  1  0.299  0.897  0.893  1.0
  O  O9  1  0.632  0.556  0.563  1.0
  O  O10  1  0.967  0.224  0.239  1.0
  O  O11  1  0.710  0.093  0.102  1.0
  O  O12  1  0.042  0.766  0.754  1.0
  O  O13  1  0.376  0.438  0.428  1.0
  O  O14  1  0.339  0.005  0.344  1.0
  O  O15  1  0.003  0.345  0.683  1.0
  O  O16  1  0.004  0.651  0.303  1.0
  F  F17  1  0.301  0.360  0.999  1.0
  F  F18  1  0.709  0.631  0.991  1.0
[/CIF]
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The material described by MgMn6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(4), one O(6), one O(9), one F(1), and one F(2) atom to form MgO4F2 octahedra that share  a cornercorner with one Mn(1)O5F octahedra,  a cornercorner with one Mn(4)O5F octahedra, corners with two equivalent Mn(5)O4F2 octahedra,  a cornercorner with one Mn(2)O5 square pyramid,  a cornercorner with one Mn(3)O5 square pyramid, edges with two equivalent Mn(6)O6 octahedra,  a faceface with one Mn(1)O5F octahedra, and  a faceface with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(3), one O(6), one O(9), and one F(2) atom to form MnO5F octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids,  an edgeedge with one Mn(5)O4F2 octahedra,  an edgeedge with one Mn(4)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(7) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-73°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-73°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(4), one O(7), one O(8), one O(9), and one F(1) atom to form MnO5F octahedra that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids,  an edgeedge with one Mn(5)O4F2 octahedra,  an edgeedge with one Mn(1)O5F octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids,  an edgeedge with one Mn(1)O5F octahedra, and  an edgeedge with one Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(1)O5F octahedra, corners with three equivalent Mn(4)O5F octahedra, edges with two equivalent Mg(1)O4F2 octahedra,  an edgeedge with one Mn(2)O5 square pyramid, and  an edgeedge with one Mn(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 38-58°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted corner-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), one Mn(3), and one Mn(6) atom to form corner-sharing OMgMn3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(1), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.076
_cell_length_b   5.915
_cell_length_c   5.656
_cell_angle_alpha   82.819
_cell_angle_beta   72.997
_cell_angle_gamma   73.017
_symmetry_Int_Tables_number   1
_cell_volume   216.307
_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  0.005  0.492  0.993  1.0
  Mn  Mn1  1  0.832  0.675  0.621  1.0
  Mn  Mn2  1  0.666  0.275  0.385  1.0
  Mn  Mn3  1  0.342  0.718  0.608  1.0
  Mn  Mn4  1  0.177  0.318  0.369  1.0
  Mn  Mn5  1  0.505  0.995  0.997  1.0
  Mn  Mn6  1  0.005  0.989  0.003  1.0
  O  O7  1  0.669  0.988  0.649  1.0
  O  O8  1  0.299  0.897  0.893  1.0
  O  O9  1  0.632  0.556  0.563  1.0
  O  O10  1  0.967  0.224  0.239  1.0
  O  O11  1  0.710  0.093  0.102  1.0
  O  O12  1  0.042  0.766  0.754  1.0
  O  O13  1  0.376  0.438  0.428  1.0
  O  O14  1  0.339  0.005  0.344  1.0
  O  O15  1  0.003  0.345  0.683  1.0
  O  O16  1  0.004  0.651  0.303  1.0
  F  F17  1  0.301  0.360  0.999  1.0
  F  F18  1  0.709  0.631  0.991  1.0
[/CIF]
.