The structure described by Sc2Mn2O7 crystallizes in the cubic Fd-3m space group. Sc(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Mn(1) is bonded to six equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Mn(1) atoms to form distorted OSc2Mn2 tetrahedra that share corners with two equivalent O(2)Sc4 tetrahedra, corners with twelve equivalent O(1)Sc2Mn2 tetrahedra,  an edgeedge with one O(2)Sc4 tetrahedra, and edges with four equivalent O(1)Sc2Mn2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Sc(1) atoms to form OSc4 tetrahedra that share corners with four equivalent O(2)Sc4 tetrahedra, corners with twelve equivalent O(1)Sc2Mn2 tetrahedra, and edges with six equivalent O(1)Sc2Mn2 tetrahedra. is represented by the CIF card [CIF]
data_Sc2Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.782
_cell_length_b   6.782
_cell_length_c   6.782
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   220.530
_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  0.500  0.500  0.500  1.0
  Sc  Sc1  1  0.500  0.500  0.000  1.0
  Sc  Sc2  1  0.000  0.500  0.500  1.0
  Sc  Sc3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  1.000  0.000  1.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  1.000  1.000  1.0
  Mn  Mn7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.916  0.916  0.334  1.0
  O  O9  1  0.666  0.666  0.084  1.0
  O  O10  1  0.334  0.916  0.916  1.0
  O  O11  1  0.916  0.334  0.916  1.0
  O  O12  1  0.334  0.916  0.334  1.0
  O  O13  1  0.916  0.334  0.334  1.0
  O  O14  1  0.084  0.084  0.666  1.0
  O  O15  1  0.084  0.666  0.084  1.0
  O  O16  1  0.375  0.375  0.375  1.0
  O  O17  1  0.625  0.625  0.625  1.0
  O  O18  1  0.334  0.334  0.916  1.0
  O  O19  1  0.666  0.084  0.084  1.0
  O  O20  1  0.084  0.666  0.666  1.0
  O  O21  1  0.666  0.084  0.666  1.0
[/CIF]
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The structure described by Sc2Mn2O7 crystallizes in the cubic Fd-3m space group. Sc(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Mn(1) is bonded to six equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Mn(1) atoms to form distorted OSc2Mn2 tetrahedra that share corners with two equivalent O(2)Sc4 tetrahedra, corners with twelve equivalent O(1)Sc2Mn2 tetrahedra,  an edgeedge with one O(2)Sc4 tetrahedra, and edges with four equivalent O(1)Sc2Mn2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Sc(1) atoms to form OSc4 tetrahedra that share corners with four equivalent O(2)Sc4 tetrahedra, corners with twelve equivalent O(1)Sc2Mn2 tetrahedra, and edges with six equivalent O(1)Sc2Mn2 tetrahedra. is represented by the CIF card [CIF]
data_Sc2Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.782
_cell_length_b   6.782
_cell_length_c   6.782
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   220.530
_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  0.500  0.500  0.500  1.0
  Sc  Sc1  1  0.500  0.500  0.000  1.0
  Sc  Sc2  1  0.000  0.500  0.500  1.0
  Sc  Sc3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  1.000  0.000  1.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  1.000  1.000  1.0
  Mn  Mn7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.916  0.916  0.334  1.0
  O  O9  1  0.666  0.666  0.084  1.0
  O  O10  1  0.334  0.916  0.916  1.0
  O  O11  1  0.916  0.334  0.916  1.0
  O  O12  1  0.334  0.916  0.334  1.0
  O  O13  1  0.916  0.334  0.334  1.0
  O  O14  1  0.084  0.084  0.666  1.0
  O  O15  1  0.084  0.666  0.084  1.0
  O  O16  1  0.375  0.375  0.375  1.0
  O  O17  1  0.625  0.625  0.625  1.0
  O  O18  1  0.334  0.334  0.916  1.0
  O  O19  1  0.666  0.084  0.084  1.0
  O  O20  1  0.084  0.666  0.666  1.0
  O  O21  1  0.666  0.084  0.666  1.0
[/CIF]
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