The material described by MgMn6(OF)6 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form MgO2F4 octahedra that share corners with four equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O3F3 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, and faces with two equivalent Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(3) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(4)O2F4 octahedra, corners with four equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 39-63°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(3), one F(1), one F(2), and one F(3) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with six equivalent Mn(3)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form distorted MnO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with six equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O3F3 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and faces with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-63°. There are three 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(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form distorted corner-sharing FMgMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   7.791
_cell_length_c   5.934
_cell_angle_alpha   95.739
_cell_angle_beta   98.281
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   231.545
_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  0.500  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.510  0.632  0.195  1.0
  Mn  Mn3  1  0.490  0.368  0.805  1.0
  Mn  Mn4  1  0.027  0.682  0.663  1.0
  Mn  Mn5  1  0.973  0.318  0.337  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.786  0.095  0.263  1.0
  O  O8  1  0.712  0.764  0.463  1.0
  O  O9  1  0.710  0.432  0.116  1.0
  O  O10  1  0.290  0.568  0.884  1.0
  O  O11  1  0.288  0.236  0.537  1.0
  O  O12  1  0.214  0.905  0.737  1.0
  F  F13  1  0.812  0.454  0.626  1.0
  F  F14  1  0.735  0.797  0.953  1.0
  F  F15  1  0.700  0.135  0.803  1.0
  F  F16  1  0.300  0.865  0.197  1.0
  F  F17  1  0.188  0.546  0.374  1.0
  F  F18  1  0.265  0.203  0.047  1.0
[/CIF]
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The material described by MgMn6(OF)6 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form MgO2F4 octahedra that share corners with four equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O3F3 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, and faces with two equivalent Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(3) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(4)O2F4 octahedra, corners with four equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 39-63°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(3), one F(1), one F(2), and one F(3) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with six equivalent Mn(3)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form distorted MnO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with six equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O3F3 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and faces with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-63°. There are three 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(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form distorted corner-sharing FMgMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   7.791
_cell_length_c   5.934
_cell_angle_alpha   95.739
_cell_angle_beta   98.281
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   231.545
_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  0.500  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.510  0.632  0.195  1.0
  Mn  Mn3  1  0.490  0.368  0.805  1.0
  Mn  Mn4  1  0.027  0.682  0.663  1.0
  Mn  Mn5  1  0.973  0.318  0.337  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.786  0.095  0.263  1.0
  O  O8  1  0.712  0.764  0.463  1.0
  O  O9  1  0.710  0.432  0.116  1.0
  O  O10  1  0.290  0.568  0.884  1.0
  O  O11  1  0.288  0.236  0.537  1.0
  O  O12  1  0.214  0.905  0.737  1.0
  F  F13  1  0.812  0.454  0.626  1.0
  F  F14  1  0.735  0.797  0.953  1.0
  F  F15  1  0.700  0.135  0.803  1.0
  F  F16  1  0.300  0.865  0.197  1.0
  F  F17  1  0.188  0.546  0.374  1.0
  F  F18  1  0.265  0.203  0.047  1.0
[/CIF]
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