The crystal structure described by MgMn6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(3) atoms to form MgO3F3 octahedra that share corners with four equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(1)O4F square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and faces with two equivalent Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(6), and one F(4) atom to form MnO4F square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with four equivalent Mn(6)O3F3 octahedra, and edges with two equivalent Mn(1)O4F square pyramids. The corner-sharing octahedral tilt angles range from 47-73°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent F(1), and two equivalent F(5) atoms to form distorted MnO2F4 octahedra that share corners with four equivalent Mn(4)O3F3 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the third Mn site, Mn(3) is bonded to one O(2), one O(5), two equivalent F(2), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(6)O3F3 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Mn site, Mn(4) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(3) atoms to form distorted MnO3F3 octahedra that share corners with four equivalent Mg(1)O3F3 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)O4F square pyramids, edges with two equivalent Mn(4)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(3), two equivalent O(5), one F(2), and one F(5) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth Mn site, Mn(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O4F square pyramids, and edges with two equivalent Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(5) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Mn(2), and two equivalent Mn(4) atoms to form distorted OMg2Mn3 trigonal bipyramids that share edges with two equivalent O(6)MgMn3 tetrahedra and edges with two equivalent O(4)Mg2Mn3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(4), and two equivalent Mn(1) atoms to form distorted OMgMn3 tetrahedra that share corners with two equivalent O(6)MgMn3 tetrahedra and edges with two equivalent O(4)Mg2Mn3 trigonal bipyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(4), and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(5) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mn(6) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   14.527
_cell_length_c   3.051
_cell_angle_alpha   89.910
_cell_angle_beta   90.109
_cell_angle_gamma   91.132
_symmetry_Int_Tables_number   1
_cell_volume   234.848
_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  0.108  0.159  0.515  1.0
  Mn  Mn1  1  0.932  0.972  0.014  1.0
  Mn  Mn2  1  0.069  0.357  0.011  1.0
  Mn  Mn3  1  0.938  0.666  0.006  1.0
  Mn  Mn4  1  0.636  0.184  0.512  1.0
  Mn  Mn5  1  0.509  0.512  0.506  1.0
  Mn  Mn6  1  0.371  0.819  0.511  1.0
  O  O7  1  0.095  0.915  0.515  1.0
  O  O8  1  0.221  0.754  0.008  1.0
  O  O9  1  0.349  0.448  0.007  1.0
  O  O10  1  0.895  0.222  0.013  1.0
  O  O11  1  0.667  0.577  0.006  1.0
  O  O12  1  0.845  0.057  0.514  1.0
  F  F13  1  0.321  0.273  0.514  1.0
  F  F14  1  0.121  0.601  0.501  1.0
  F  F15  1  0.345  0.120  0.016  1.0
  F  F16  1  0.571  0.888  0.016  1.0
  F  F17  1  0.838  0.401  0.509  1.0
  F  F18  1  0.751  0.736  0.512  1.0
[/CIF]
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The crystal structure described by MgMn6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(3) atoms to form MgO3F3 octahedra that share corners with four equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mn(1)O4F square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and faces with two equivalent Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(6), and one F(4) atom to form MnO4F square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Mn(4)O3F3 octahedra, corners with four equivalent Mn(6)O3F3 octahedra, and edges with two equivalent Mn(1)O4F square pyramids. The corner-sharing octahedral tilt angles range from 47-73°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), two equivalent F(1), and two equivalent F(5) atoms to form distorted MnO2F4 octahedra that share corners with four equivalent Mn(4)O3F3 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the third Mn site, Mn(3) is bonded to one O(2), one O(5), two equivalent F(2), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(6)O3F3 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Mn site, Mn(4) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(3) atoms to form distorted MnO3F3 octahedra that share corners with four equivalent Mg(1)O3F3 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)O4F square pyramids, edges with two equivalent Mn(4)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(3), two equivalent O(5), one F(2), and one F(5) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth Mn site, Mn(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O4F square pyramids, and edges with two equivalent Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(5) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Mn(2), and two equivalent Mn(4) atoms to form distorted OMg2Mn3 trigonal bipyramids that share edges with two equivalent O(6)MgMn3 tetrahedra and edges with two equivalent O(4)Mg2Mn3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(4), and two equivalent Mn(1) atoms to form distorted OMgMn3 tetrahedra that share corners with two equivalent O(6)MgMn3 tetrahedra and edges with two equivalent O(4)Mg2Mn3 trigonal bipyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(4), and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(5) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mn(6) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   14.527
_cell_length_c   3.051
_cell_angle_alpha   89.910
_cell_angle_beta   90.109
_cell_angle_gamma   91.132
_symmetry_Int_Tables_number   1
_cell_volume   234.848
_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  0.108  0.159  0.515  1.0
  Mn  Mn1  1  0.932  0.972  0.014  1.0
  Mn  Mn2  1  0.069  0.357  0.011  1.0
  Mn  Mn3  1  0.938  0.666  0.006  1.0
  Mn  Mn4  1  0.636  0.184  0.512  1.0
  Mn  Mn5  1  0.509  0.512  0.506  1.0
  Mn  Mn6  1  0.371  0.819  0.511  1.0
  O  O7  1  0.095  0.915  0.515  1.0
  O  O8  1  0.221  0.754  0.008  1.0
  O  O9  1  0.349  0.448  0.007  1.0
  O  O10  1  0.895  0.222  0.013  1.0
  O  O11  1  0.667  0.577  0.006  1.0
  O  O12  1  0.845  0.057  0.514  1.0
  F  F13  1  0.321  0.273  0.514  1.0
  F  F14  1  0.121  0.601  0.501  1.0
  F  F15  1  0.345  0.120  0.016  1.0
  F  F16  1  0.571  0.888  0.016  1.0
  F  F17  1  0.838  0.401  0.509  1.0
  F  F18  1  0.751  0.736  0.512  1.0
[/CIF]
.