The material described by MnSeO5 crystallizes in the monoclinic C2/c space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Se(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. Se(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnSeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.485
_cell_length_b   5.485
_cell_length_c   7.582
_cell_angle_alpha   70.399
_cell_angle_beta   109.601
_cell_angle_gamma   78.045
_symmetry_Int_Tables_number   1
_cell_volume   188.844
_cell_formula_units_Z   2
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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Se  Se2  1  0.921  0.921  0.750  1.0
  Se  Se3  1  0.079  0.079  0.250  1.0
  O  O4  1  0.267  0.791  0.891  1.0
  O  O5  1  0.791  0.267  0.609  1.0
  O  O6  1  0.733  0.209  0.109  1.0
  O  O7  1  0.209  0.733  0.391  1.0
  O  O8  1  0.824  0.784  0.582  1.0
  O  O9  1  0.784  0.824  0.918  1.0
  O  O10  1  0.176  0.216  0.418  1.0
  O  O11  1  0.216  0.176  0.082  1.0
  O  O12  1  0.316  0.316  0.750  1.0
  O  O13  1  0.684  0.684  0.250  1.0
[/CIF]
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The material described by MnSeO5 crystallizes in the monoclinic C2/c space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Se(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. Se(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnSeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.485
_cell_length_b   5.485
_cell_length_c   7.582
_cell_angle_alpha   70.399
_cell_angle_beta   109.601
_cell_angle_gamma   78.045
_symmetry_Int_Tables_number   1
_cell_volume   188.844
_cell_formula_units_Z   2
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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Se  Se2  1  0.921  0.921  0.750  1.0
  Se  Se3  1  0.079  0.079  0.250  1.0
  O  O4  1  0.267  0.791  0.891  1.0
  O  O5  1  0.791  0.267  0.609  1.0
  O  O6  1  0.733  0.209  0.109  1.0
  O  O7  1  0.209  0.733  0.391  1.0
  O  O8  1  0.824  0.784  0.582  1.0
  O  O9  1  0.784  0.824  0.918  1.0
  O  O10  1  0.176  0.216  0.418  1.0
  O  O11  1  0.216  0.176  0.082  1.0
  O  O12  1  0.316  0.316  0.750  1.0
  O  O13  1  0.684  0.684  0.250  1.0
[/CIF]
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