The compound described by MnSeO3 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Mn(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Se(1) atom. is represented by the CIF card [CIF]
data_MnSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   6.187
_cell_length_c   8.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.335
_cell_formula_units_Z   4
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  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Se  Se4  1  0.983  0.027  0.250  1.0
  Se  Se5  1  0.482  0.473  0.750  1.0
  Se  Se6  1  0.517  0.527  0.250  1.0
  Se  Se7  1  0.018  0.973  0.750  1.0
  O  O8  1  0.312  0.078  0.250  1.0
  O  O9  1  0.812  0.422  0.750  1.0
  O  O10  1  0.188  0.578  0.250  1.0
  O  O11  1  0.688  0.922  0.750  1.0
  O  O12  1  0.865  0.181  0.417  1.0
  O  O13  1  0.365  0.319  0.583  1.0
  O  O14  1  0.635  0.681  0.083  1.0
  O  O15  1  0.135  0.819  0.917  1.0
  O  O16  1  0.135  0.819  0.583  1.0
  O  O17  1  0.635  0.681  0.417  1.0
  O  O18  1  0.365  0.319  0.917  1.0
  O  O19  1  0.865  0.181  0.083  1.0
[/CIF]
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The compound described by MnSeO3 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Mn(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Se(1) atom. is represented by the CIF card [CIF]
data_MnSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   6.187
_cell_length_c   8.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.335
_cell_formula_units_Z   4
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  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Se  Se4  1  0.983  0.027  0.250  1.0
  Se  Se5  1  0.482  0.473  0.750  1.0
  Se  Se6  1  0.517  0.527  0.250  1.0
  Se  Se7  1  0.018  0.973  0.750  1.0
  O  O8  1  0.312  0.078  0.250  1.0
  O  O9  1  0.812  0.422  0.750  1.0
  O  O10  1  0.188  0.578  0.250  1.0
  O  O11  1  0.688  0.922  0.750  1.0
  O  O12  1  0.865  0.181  0.417  1.0
  O  O13  1  0.365  0.319  0.583  1.0
  O  O14  1  0.635  0.681  0.083  1.0
  O  O15  1  0.135  0.819  0.917  1.0
  O  O16  1  0.135  0.819  0.583  1.0
  O  O17  1  0.635  0.681  0.417  1.0
  O  O18  1  0.365  0.319  0.917  1.0
  O  O19  1  0.865  0.181  0.083  1.0
[/CIF]
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