The crystal structure described by ScMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Sc(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OSc2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_ScMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.423
_cell_length_c   7.904
_cell_angle_alpha   89.999
_cell_angle_beta   94.159
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.735
_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
  Sc  Sc0  1  0.025  0.929  0.230  1.0
  Sc  Sc1  1  0.525  0.571  0.730  1.0
  Sc  Sc2  1  0.975  0.071  0.770  1.0
  Sc  Sc3  1  0.475  0.429  0.270  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  1.000  0.500  1.000  1.0
  O  O8  1  0.205  0.181  0.400  1.0
  O  O9  1  0.705  0.319  0.900  1.0
  O  O10  1  0.795  0.819  0.600  1.0
  O  O11  1  0.295  0.681  0.100  1.0
  O  O12  1  0.848  0.578  0.273  1.0
  O  O13  1  0.348  0.922  0.773  1.0
  O  O14  1  0.152  0.422  0.727  1.0
  O  O15  1  0.652  0.078  0.227  1.0
  O  O16  1  0.319  0.687  0.447  1.0
  O  O17  1  0.819  0.813  0.947  1.0
  O  O18  1  0.681  0.313  0.553  1.0
  O  O19  1  0.181  0.187  0.053  1.0
[/CIF]
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The crystal structure described by ScMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Sc(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OSc2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_ScMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.423
_cell_length_c   7.904
_cell_angle_alpha   89.999
_cell_angle_beta   94.159
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.735
_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
  Sc  Sc0  1  0.025  0.929  0.230  1.0
  Sc  Sc1  1  0.525  0.571  0.730  1.0
  Sc  Sc2  1  0.975  0.071  0.770  1.0
  Sc  Sc3  1  0.475  0.429  0.270  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  1.000  0.500  1.000  1.0
  O  O8  1  0.205  0.181  0.400  1.0
  O  O9  1  0.705  0.319  0.900  1.0
  O  O10  1  0.795  0.819  0.600  1.0
  O  O11  1  0.295  0.681  0.100  1.0
  O  O12  1  0.848  0.578  0.273  1.0
  O  O13  1  0.348  0.922  0.773  1.0
  O  O14  1  0.152  0.422  0.727  1.0
  O  O15  1  0.652  0.078  0.227  1.0
  O  O16  1  0.319  0.687  0.447  1.0
  O  O17  1  0.819  0.813  0.947  1.0
  O  O18  1  0.681  0.313  0.553  1.0
  O  O19  1  0.181  0.187  0.053  1.0
[/CIF]
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