The crystal structure described by SrSmScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Sc(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and one Sc(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and one Sc(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_SrSmScO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.775
_cell_length_b   6.775
_cell_length_c   5.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.236
_symmetry_Int_Tables_number   1
_cell_volume   206.085
_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
  Sr  Sr0  1  0.604  0.396  0.512  1.0
  Sr  Sr1  1  0.396  0.604  0.012  1.0
  Sm  Sm2  1  0.894  0.106  0.491  1.0
  Sm  Sm3  1  0.106  0.894  0.991  1.0
  Sc  Sc4  1  0.254  0.746  0.494  1.0
  Sc  Sc5  1  0.746  0.254  0.994  1.0
  O  O6  1  0.584  0.416  0.928  1.0
  O  O7  1  0.933  0.067  0.105  1.0
  O  O8  1  0.416  0.584  0.428  1.0
  O  O9  1  0.067  0.933  0.605  1.0
  O  O10  1  0.019  0.462  0.735  1.0
  O  O11  1  0.981  0.538  0.235  1.0
  O  O12  1  0.462  0.019  0.235  1.0
  O  O13  1  0.538  0.981  0.735  1.0
[/CIF]
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The crystal structure described by SrSmScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Sc(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and one Sc(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and one Sc(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_SrSmScO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.775
_cell_length_b   6.775
_cell_length_c   5.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.236
_symmetry_Int_Tables_number   1
_cell_volume   206.085
_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
  Sr  Sr0  1  0.604  0.396  0.512  1.0
  Sr  Sr1  1  0.396  0.604  0.012  1.0
  Sm  Sm2  1  0.894  0.106  0.491  1.0
  Sm  Sm3  1  0.106  0.894  0.991  1.0
  Sc  Sc4  1  0.254  0.746  0.494  1.0
  Sc  Sc5  1  0.746  0.254  0.994  1.0
  O  O6  1  0.584  0.416  0.928  1.0
  O  O7  1  0.933  0.067  0.105  1.0
  O  O8  1  0.416  0.584  0.428  1.0
  O  O9  1  0.067  0.933  0.605  1.0
  O  O10  1  0.019  0.462  0.735  1.0
  O  O11  1  0.981  0.538  0.235  1.0
  O  O12  1  0.462  0.019  0.235  1.0
  O  O13  1  0.538  0.981  0.735  1.0
[/CIF]
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