The material structure described by MgMn4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share corners with two equivalent Mn(3)O2F2 tetrahedra, edges with two equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(4)O3F3 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MnO3F3 octahedra that share corners with three equivalent Mn(3)O2F2 tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(4)O3F3 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), and one F(4) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), and one F(3) atom to form MnO2F2 tetrahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, and corners with three equivalent Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with three equivalent Mn(3)O2F2 tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(1)O3F3 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Mg(1), one Mn(2), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.271
_cell_length_c   6.132
_cell_angle_alpha   73.247
_cell_angle_beta   90.390
_cell_angle_gamma   87.554
_symmetry_Int_Tables_number   1
_cell_volume   167.207
_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  0.269  0.521  0.115  1.0
  Mn  Mn1  1  0.244  0.436  0.653  1.0
  Mn  Mn2  1  0.043  0.025  0.241  1.0
  Mn  Mn3  1  0.771  0.889  0.772  1.0
  Mn  Mn4  1  0.778  0.531  0.359  1.0
  O  O5  1  0.139  0.263  0.969  1.0
  O  O6  1  0.098  0.277  0.407  1.0
  O  O7  1  0.928  0.746  0.521  1.0
  O  O8  1  0.933  0.765  0.089  1.0
  F  F9  1  0.417  0.728  0.819  1.0
  F  F10  1  0.401  0.723  0.322  1.0
  F  F11  1  0.628  0.285  0.647  1.0
  F  F12  1  0.614  0.326  0.191  1.0
[/CIF]
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The material structure described by MgMn4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share corners with two equivalent Mn(3)O2F2 tetrahedra, edges with two equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(4)O3F3 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MnO3F3 octahedra that share corners with three equivalent Mn(3)O2F2 tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(4)O3F3 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(2), and one F(4) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), and one F(3) atom to form MnO2F2 tetrahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, and corners with three equivalent Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with three equivalent Mn(3)O2F2 tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(1)O3F3 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Mg(1), one Mn(2), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.271
_cell_length_c   6.132
_cell_angle_alpha   73.247
_cell_angle_beta   90.390
_cell_angle_gamma   87.554
_symmetry_Int_Tables_number   1
_cell_volume   167.207
_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  0.269  0.521  0.115  1.0
  Mn  Mn1  1  0.244  0.436  0.653  1.0
  Mn  Mn2  1  0.043  0.025  0.241  1.0
  Mn  Mn3  1  0.771  0.889  0.772  1.0
  Mn  Mn4  1  0.778  0.531  0.359  1.0
  O  O5  1  0.139  0.263  0.969  1.0
  O  O6  1  0.098  0.277  0.407  1.0
  O  O7  1  0.928  0.746  0.521  1.0
  O  O8  1  0.933  0.765  0.089  1.0
  F  F9  1  0.417  0.728  0.819  1.0
  F  F10  1  0.401  0.723  0.322  1.0
  F  F11  1  0.628  0.285  0.647  1.0
  F  F12  1  0.614  0.326  0.191  1.0
[/CIF]
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