The structure described by MgMn4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one F(1), one F(2), and one F(4) atom to form distorted MgOF3 tetrahedra that share  a cornercorner with one Mn(4)O3F3 octahedra, corners with two equivalent Mn(1)O3F3 octahedra,  a cornercorner with one Mn(3)O3F2 trigonal bipyramid, corners with two equivalent Mn(2)O3F trigonal pyramids, and  an edgeedge with one Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. 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 MnO3F3 octahedra that share corners with two equivalent Mg(1)OF3 tetrahedra, corners with three equivalent Mn(3)O3F2 trigonal bipyramids, corners with two equivalent Mn(2)O3F trigonal pyramids, edges with two equivalent Mn(4)O3F3 octahedra, and  an edgeedge with one Mn(3)O3F2 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), and one F(4) atom to form distorted MnO3F trigonal pyramids that share corners with two equivalent Mn(1)O3F3 octahedra, corners with three equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mg(1)OF3 tetrahedra, and corners with two equivalent Mn(3)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-65°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(1), and one F(3) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Mn(4)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra,  a cornercorner with one Mg(1)OF3 tetrahedra, corners with two equivalent Mn(2)O3F trigonal pyramids,  an edgeedge with one Mn(1)O3F3 octahedra, and  an edgeedge with one Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 19-65°. 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 distorted MnO3F3 octahedra that share  a cornercorner with one Mg(1)OF3 tetrahedra,  a cornercorner with one Mn(3)O3F2 trigonal bipyramid, corners with three equivalent Mn(2)O3F trigonal pyramids, edges with two equivalent Mn(1)O3F3 octahedra,  an edgeedge with one Mg(1)OF3 tetrahedra, and  an edgeedge with one Mn(3)O3F2 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(4) atom. 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 T-shaped geometry to one Mg(1), one Mn(1), and one Mn(4) atom. In the third F site, F(3) is bonded in a T-shaped 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 trigonal planar geometry to one Mg(1), one Mn(2), and one Mn(4) atom. is represented by the CIF card [CIF]
data_MgMn4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.249
_cell_length_c   6.477
_cell_angle_alpha   85.988
_cell_angle_beta   91.820
_cell_angle_gamma   101.626
_symmetry_Int_Tables_number   1
_cell_volume   182.206
_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  0.566  0.869  0.119  1.0
  Mn  Mn1  1  0.259  0.480  0.663  1.0
  Mn  Mn2  1  0.109  0.130  0.172  1.0
  Mn  Mn3  1  0.846  0.004  0.681  1.0
  Mn  Mn4  1  0.797  0.513  0.397  1.0
  O  O5  1  0.084  0.212  0.884  1.0
  O  O6  1  0.020  0.251  0.429  1.0
  O  O7  1  0.973  0.697  0.609  1.0
  O  O8  1  0.896  0.791  0.174  1.0
  F  F9  1  0.501  0.774  0.842  1.0
  F  F10  1  0.450  0.679  0.373  1.0
  F  F11  1  0.573  0.267  0.618  1.0
  F  F12  1  0.512  0.209  0.176  1.0
[/CIF]
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The structure described by MgMn4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one F(1), one F(2), and one F(4) atom to form distorted MgOF3 tetrahedra that share  a cornercorner with one Mn(4)O3F3 octahedra, corners with two equivalent Mn(1)O3F3 octahedra,  a cornercorner with one Mn(3)O3F2 trigonal bipyramid, corners with two equivalent Mn(2)O3F trigonal pyramids, and  an edgeedge with one Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. 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 MnO3F3 octahedra that share corners with two equivalent Mg(1)OF3 tetrahedra, corners with three equivalent Mn(3)O3F2 trigonal bipyramids, corners with two equivalent Mn(2)O3F trigonal pyramids, edges with two equivalent Mn(4)O3F3 octahedra, and  an edgeedge with one Mn(3)O3F2 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), and one F(4) atom to form distorted MnO3F trigonal pyramids that share corners with two equivalent Mn(1)O3F3 octahedra, corners with three equivalent Mn(4)O3F3 octahedra, corners with two equivalent Mg(1)OF3 tetrahedra, and corners with two equivalent Mn(3)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-65°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(1), and one F(3) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Mn(4)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra,  a cornercorner with one Mg(1)OF3 tetrahedra, corners with two equivalent Mn(2)O3F trigonal pyramids,  an edgeedge with one Mn(1)O3F3 octahedra, and  an edgeedge with one Mn(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 19-65°. 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 distorted MnO3F3 octahedra that share  a cornercorner with one Mg(1)OF3 tetrahedra,  a cornercorner with one Mn(3)O3F2 trigonal bipyramid, corners with three equivalent Mn(2)O3F trigonal pyramids, edges with two equivalent Mn(1)O3F3 octahedra,  an edgeedge with one Mg(1)OF3 tetrahedra, and  an edgeedge with one Mn(3)O3F2 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(4) atom. 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 T-shaped geometry to one Mg(1), one Mn(1), and one Mn(4) atom. In the third F site, F(3) is bonded in a T-shaped 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 trigonal planar geometry to one Mg(1), one Mn(2), and one Mn(4) atom. is represented by the CIF card [CIF]
data_MgMn4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.249
_cell_length_c   6.477
_cell_angle_alpha   85.988
_cell_angle_beta   91.820
_cell_angle_gamma   101.626
_symmetry_Int_Tables_number   1
_cell_volume   182.206
_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  0.566  0.869  0.119  1.0
  Mn  Mn1  1  0.259  0.480  0.663  1.0
  Mn  Mn2  1  0.109  0.130  0.172  1.0
  Mn  Mn3  1  0.846  0.004  0.681  1.0
  Mn  Mn4  1  0.797  0.513  0.397  1.0
  O  O5  1  0.084  0.212  0.884  1.0
  O  O6  1  0.020  0.251  0.429  1.0
  O  O7  1  0.973  0.697  0.609  1.0
  O  O8  1  0.896  0.791  0.174  1.0
  F  F9  1  0.501  0.774  0.842  1.0
  F  F10  1  0.450  0.679  0.373  1.0
  F  F11  1  0.573  0.267  0.618  1.0
  F  F12  1  0.512  0.209  0.176  1.0
[/CIF]
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