The structure described by Mn3HO6 crystallizes in the monoclinic Cm space group. 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 a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. 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 trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a distorted single-bond 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 CIF card [CIF]
data_Mn3HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.242
_cell_length_b   7.242
_cell_length_c   4.626
_cell_angle_alpha   87.958
_cell_angle_beta   87.958
_cell_angle_gamma   23.884
_symmetry_Int_Tables_number   1
_cell_volume   98.168
_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
  Mn  Mn0  1  0.002  0.002  0.994  1.0
  Mn  Mn1  1  0.655  0.655  0.476  1.0
  Mn  Mn2  1  0.348  0.348  0.519  1.0
  H  H3  1  0.769  0.769  0.942  1.0
  O  O4  1  0.438  0.438  0.813  1.0
  O  O5  1  0.565  0.565  0.180  1.0
  O  O6  1  0.899  0.899  0.305  1.0
  O  O7  1  0.100  0.100  0.683  1.0
  O  O8  1  0.774  0.774  0.729  1.0
  O  O9  1  0.231  0.231  0.295  1.0
[/CIF]
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The structure described by Mn3HO6 crystallizes in the monoclinic Cm space group. 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 a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. 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 trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a distorted single-bond 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 CIF card [CIF]
data_Mn3HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.242
_cell_length_b   7.242
_cell_length_c   4.626
_cell_angle_alpha   87.958
_cell_angle_beta   87.958
_cell_angle_gamma   23.884
_symmetry_Int_Tables_number   1
_cell_volume   98.168
_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
  Mn  Mn0  1  0.002  0.002  0.994  1.0
  Mn  Mn1  1  0.655  0.655  0.476  1.0
  Mn  Mn2  1  0.348  0.348  0.519  1.0
  H  H3  1  0.769  0.769  0.942  1.0
  O  O4  1  0.438  0.438  0.813  1.0
  O  O5  1  0.565  0.565  0.180  1.0
  O  O6  1  0.899  0.899  0.305  1.0
  O  O7  1  0.100  0.100  0.683  1.0
  O  O8  1  0.774  0.774  0.729  1.0
  O  O9  1  0.231  0.231  0.295  1.0
[/CIF]
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