The compound described by MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(5), one F(1), one F(4), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra,  a cornercorner with one Mn(4)O3F2 trigonal bipyramid, edges with two equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-53°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(6), one O(7), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(6)O3F3 octahedra, corners with two equivalent Mn(4)O3F2 trigonal bipyramids,  an edgeedge with one Mn(3)O3F3 octahedra, and  an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), one F(3), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(4)O3F2 trigonal bipyramids,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), one O(6), one F(1), one F(2), and one F(5) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra,  a cornercorner with one Mn(4)O3F2 trigonal bipyramid,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(7), one F(1), and one F(4) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Mn(3)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-69°. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(2), one O(6), one O(7), one F(1), and one F(2) atom. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(7), one F(2), one F(3), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Mn(3)O3F3 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted edge-sharing OMgMn3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom to form distorted edge-sharing OMn4 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) 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. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(3), and one Mn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   7.580
_cell_length_c   5.785
_cell_angle_alpha   96.623
_cell_angle_beta   83.297
_cell_angle_gamma   91.523
_symmetry_Int_Tables_number   1
_cell_volume   236.625
_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  0.004  0.504  0.006  1.0
  Mn  Mn1  1  0.508  0.990  0.483  1.0
  Mn  Mn2  1  0.502  0.666  0.133  1.0
  Mn  Mn3  1  0.511  0.339  0.835  1.0
  Mn  Mn4  1  0.917  0.710  0.588  1.0
  Mn  Mn5  1  0.047  0.168  0.537  1.0
  Mn  Mn6  1  0.996  0.986  0.005  1.0
  O  O7  1  0.851  0.754  0.949  1.0
  O  O8  1  0.825  0.061  0.320  1.0
  O  O9  1  0.606  0.751  0.436  1.0
  O  O10  1  0.653  0.440  0.104  1.0
  O  O11  1  0.350  0.558  0.865  1.0
  O  O12  1  0.384  0.234  0.549  1.0
  O  O13  1  0.147  0.947  0.651  1.0
  F  F14  1  0.904  0.415  0.659  1.0
  F  F15  1  0.699  0.110  0.809  1.0
  F  F16  1  0.335  0.908  0.149  1.0
  F  F17  1  0.128  0.592  0.303  1.0
  F  F18  1  0.133  0.240  0.012  1.0
[/CIF]
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The compound described by MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(5), one F(1), one F(4), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra,  a cornercorner with one Mn(4)O3F2 trigonal bipyramid, edges with two equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-53°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(6), one O(7), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(6)O3F3 octahedra, corners with two equivalent Mn(4)O3F2 trigonal bipyramids,  an edgeedge with one Mn(3)O3F3 octahedra, and  an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(4), one O(5), one F(3), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(4)O3F2 trigonal bipyramids,  an edgeedge with one Mn(3)O3F3 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), one O(6), one F(1), one F(2), and one F(5) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra,  a cornercorner with one Mn(4)O3F2 trigonal bipyramid,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(7), one F(1), and one F(4) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Mn(3)O3F3 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-69°. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(2), one O(6), one O(7), one F(1), and one F(2) atom. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(7), one F(2), one F(3), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Mn(3)O3F3 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted edge-sharing OMgMn3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom to form distorted edge-sharing OMn4 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) 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. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(3), and one Mn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   7.580
_cell_length_c   5.785
_cell_angle_alpha   96.623
_cell_angle_beta   83.297
_cell_angle_gamma   91.523
_symmetry_Int_Tables_number   1
_cell_volume   236.625
_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  0.004  0.504  0.006  1.0
  Mn  Mn1  1  0.508  0.990  0.483  1.0
  Mn  Mn2  1  0.502  0.666  0.133  1.0
  Mn  Mn3  1  0.511  0.339  0.835  1.0
  Mn  Mn4  1  0.917  0.710  0.588  1.0
  Mn  Mn5  1  0.047  0.168  0.537  1.0
  Mn  Mn6  1  0.996  0.986  0.005  1.0
  O  O7  1  0.851  0.754  0.949  1.0
  O  O8  1  0.825  0.061  0.320  1.0
  O  O9  1  0.606  0.751  0.436  1.0
  O  O10  1  0.653  0.440  0.104  1.0
  O  O11  1  0.350  0.558  0.865  1.0
  O  O12  1  0.384  0.234  0.549  1.0
  O  O13  1  0.147  0.947  0.651  1.0
  F  F14  1  0.904  0.415  0.659  1.0
  F  F15  1  0.699  0.110  0.809  1.0
  F  F16  1  0.335  0.908  0.149  1.0
  F  F17  1  0.128  0.592  0.303  1.0
  F  F18  1  0.133  0.240  0.012  1.0
[/CIF]
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