The material described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom to form MgO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, edges with two equivalent Mn(6)O4F2 octahedra, and faces with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), one O(7), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(5)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 41-65°. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), one O(7), 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 four equivalent Mn(5)O4F2 octahedra, corners with four equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one F(3), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(3)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra,  an edgeedge with one Mn(6)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(4), one O(6), one O(8), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(3)O4F2 octahedra,  an edgeedge with one Mn(4)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the eighth O site, O(8) 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. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   4.998
_cell_length_c   8.932
_cell_angle_alpha   90.476
_cell_angle_beta   89.271
_cell_angle_gamma   91.047
_symmetry_Int_Tables_number   1
_cell_volume   223.509
_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  0.506  0.017  0.657  1.0
  Mn  Mn1  1  0.016  0.003  1.000  1.0
  Mn  Mn2  1  0.973  0.974  0.335  1.0
  Mn  Mn3  1  0.020  0.033  0.656  1.0
  Mn  Mn4  1  0.452  0.531  0.847  1.0
  Mn  Mn5  1  0.541  0.463  0.157  1.0
  Mn  Mn6  1  0.485  0.510  0.486  1.0
  O  O7  1  0.227  0.850  0.503  1.0
  O  O8  1  0.218  0.872  0.814  1.0
  O  O9  1  0.303  0.315  0.002  1.0
  O  O10  1  0.306  0.352  0.665  1.0
  O  O11  1  0.695  0.668  0.995  1.0
  O  O12  1  0.692  0.653  0.327  1.0
  O  O13  1  0.820  0.153  0.168  1.0
  O  O14  1  0.780  0.156  0.505  1.0
  F  F15  1  0.192  0.797  0.178  1.0
  F  F16  1  0.305  0.296  0.318  1.0
  F  F17  1  0.704  0.689  0.675  1.0
  F  F18  1  0.767  0.168  0.812  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(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom to form MgO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, edges with two equivalent Mn(6)O4F2 octahedra, and faces with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), one O(7), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(5)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 41-65°. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), one O(7), 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 four equivalent Mn(5)O4F2 octahedra, corners with four equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one F(3), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(3)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra,  an edgeedge with one Mn(6)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(4), one O(6), one O(8), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(3)O4F2 octahedra,  an edgeedge with one Mn(4)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the eighth O site, O(8) 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. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   4.998
_cell_length_c   8.932
_cell_angle_alpha   90.476
_cell_angle_beta   89.271
_cell_angle_gamma   91.047
_symmetry_Int_Tables_number   1
_cell_volume   223.509
_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  0.506  0.017  0.657  1.0
  Mn  Mn1  1  0.016  0.003  1.000  1.0
  Mn  Mn2  1  0.973  0.974  0.335  1.0
  Mn  Mn3  1  0.020  0.033  0.656  1.0
  Mn  Mn4  1  0.452  0.531  0.847  1.0
  Mn  Mn5  1  0.541  0.463  0.157  1.0
  Mn  Mn6  1  0.485  0.510  0.486  1.0
  O  O7  1  0.227  0.850  0.503  1.0
  O  O8  1  0.218  0.872  0.814  1.0
  O  O9  1  0.303  0.315  0.002  1.0
  O  O10  1  0.306  0.352  0.665  1.0
  O  O11  1  0.695  0.668  0.995  1.0
  O  O12  1  0.692  0.653  0.327  1.0
  O  O13  1  0.820  0.153  0.168  1.0
  O  O14  1  0.780  0.156  0.505  1.0
  F  F15  1  0.192  0.797  0.178  1.0
  F  F16  1  0.305  0.296  0.318  1.0
  F  F17  1  0.704  0.689  0.675  1.0
  F  F18  1  0.767  0.168  0.812  1.0
[/CIF]
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