The structure described by MgMn3HO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(3), and two equivalent O(5) atoms. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(3), and one H(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn3HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.887
_cell_length_b   5.286
_cell_length_c   8.802
_cell_angle_alpha   100.681
_cell_angle_beta   99.453
_cell_angle_gamma   90.054
_symmetry_Int_Tables_number   1
_cell_volume   130.134
_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  0.019  0.477  0.997  1.0
  Mn  Mn1  1  0.021  0.977  0.001  1.0
  Mn  Mn2  1  0.349  0.485  0.658  1.0
  Mn  Mn3  1  0.688  0.533  0.333  1.0
  H  H4  1  0.251  0.938  0.457  1.0
  O  O5  1  0.559  0.774  0.076  1.0
  O  O6  1  0.487  0.186  0.933  1.0
  O  O7  1  0.126  0.361  0.210  1.0
  O  O8  1  0.919  0.627  0.798  1.0
  O  O9  1  0.247  0.750  0.450  1.0
  O  O10  1  0.782  0.328  0.525  1.0
[/CIF]
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The structure described by MgMn3HO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(3), and two equivalent O(5) atoms. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(3), and one H(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn3HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.887
_cell_length_b   5.286
_cell_length_c   8.802
_cell_angle_alpha   100.681
_cell_angle_beta   99.453
_cell_angle_gamma   90.054
_symmetry_Int_Tables_number   1
_cell_volume   130.134
_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  0.019  0.477  0.997  1.0
  Mn  Mn1  1  0.021  0.977  0.001  1.0
  Mn  Mn2  1  0.349  0.485  0.658  1.0
  Mn  Mn3  1  0.688  0.533  0.333  1.0
  H  H4  1  0.251  0.938  0.457  1.0
  O  O5  1  0.559  0.774  0.076  1.0
  O  O6  1  0.487  0.186  0.933  1.0
  O  O7  1  0.126  0.361  0.210  1.0
  O  O8  1  0.919  0.627  0.798  1.0
  O  O9  1  0.247  0.750  0.450  1.0
  O  O10  1  0.782  0.328  0.525  1.0
[/CIF]
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