The material structure described by ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Sc(1) and three equivalent Mn(1) atoms to form OScMn3 trigonal pyramids that share  a cornercorner with one O(3)Sc2Mn2 trigonal pyramid, corners with three equivalent O(2)ScMn3 trigonal pyramids, edges with two equivalent O(3)Sc2Mn2 trigonal pyramids, and edges with two equivalent O(2)ScMn3 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Sc(1) and two equivalent Mn(1) atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with two equivalent O(3)Sc2Mn2 trigonal pyramids, corners with two equivalent O(2)ScMn3 trigonal pyramids, and edges with four equivalent O(2)ScMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.274
_cell_length_c   9.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.534
_symmetry_Int_Tables_number   1
_cell_volume   192.746
_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
  Sc  Sc0  1  0.796  0.204  0.250  1.0
  Sc  Sc1  1  0.204  0.796  0.750  1.0
  Mn  Mn2  1  0.862  0.138  0.556  1.0
  Mn  Mn3  1  0.862  0.138  0.944  1.0
  Mn  Mn4  1  0.138  0.862  0.056  1.0
  Mn  Mn5  1  0.138  0.862  0.444  1.0
  O  O6  1  0.952  0.048  0.115  1.0
  O  O7  1  0.952  0.048  0.385  1.0
  O  O8  1  0.688  0.312  0.446  1.0
  O  O9  1  0.688  0.312  0.054  1.0
  O  O10  1  0.219  0.781  0.250  1.0
  O  O11  1  0.048  0.952  0.615  1.0
  O  O12  1  0.312  0.688  0.554  1.0
  O  O13  1  0.781  0.219  0.750  1.0
  O  O14  1  0.048  0.952  0.885  1.0
  O  O15  1  0.312  0.688  0.946  1.0
[/CIF]
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The material structure described by ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Sc(1) and three equivalent Mn(1) atoms to form OScMn3 trigonal pyramids that share  a cornercorner with one O(3)Sc2Mn2 trigonal pyramid, corners with three equivalent O(2)ScMn3 trigonal pyramids, edges with two equivalent O(3)Sc2Mn2 trigonal pyramids, and edges with two equivalent O(2)ScMn3 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Sc(1) and two equivalent Mn(1) atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with two equivalent O(3)Sc2Mn2 trigonal pyramids, corners with two equivalent O(2)ScMn3 trigonal pyramids, and edges with four equivalent O(2)ScMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.274
_cell_length_c   9.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   135.534
_symmetry_Int_Tables_number   1
_cell_volume   192.746
_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
  Sc  Sc0  1  0.796  0.204  0.250  1.0
  Sc  Sc1  1  0.204  0.796  0.750  1.0
  Mn  Mn2  1  0.862  0.138  0.556  1.0
  Mn  Mn3  1  0.862  0.138  0.944  1.0
  Mn  Mn4  1  0.138  0.862  0.056  1.0
  Mn  Mn5  1  0.138  0.862  0.444  1.0
  O  O6  1  0.952  0.048  0.115  1.0
  O  O7  1  0.952  0.048  0.385  1.0
  O  O8  1  0.688  0.312  0.446  1.0
  O  O9  1  0.688  0.312  0.054  1.0
  O  O10  1  0.219  0.781  0.250  1.0
  O  O11  1  0.048  0.952  0.615  1.0
  O  O12  1  0.312  0.688  0.554  1.0
  O  O13  1  0.781  0.219  0.750  1.0
  O  O14  1  0.048  0.952  0.885  1.0
  O  O15  1  0.312  0.688  0.946  1.0
[/CIF]
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