The material structure described by Sr2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Sc(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Sc(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Sc(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ScTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.735
_cell_length_c   9.948
_cell_angle_alpha   54.777
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.527
_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  0.476  0.244  0.751  1.0
  Sr  Sr1  1  0.524  0.756  0.249  1.0
  Sr  Sr2  1  0.976  0.756  0.749  1.0
  Sr  Sr3  1  0.024  0.244  0.251  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Sc  Sc5  1  0.500  0.000  0.500  1.0
  Ta  Ta6  1  0.000  0.500  0.500  1.0
  Ta  Ta7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.012  0.316  0.743  1.0
  O  O9  1  0.988  0.684  0.257  1.0
  O  O10  1  0.512  0.684  0.757  1.0
  O  O11  1  0.488  0.316  0.243  1.0
  O  O12  1  0.713  0.803  0.970  1.0
  O  O13  1  0.287  0.197  0.030  1.0
  O  O14  1  0.213  0.197  0.530  1.0
  O  O15  1  0.787  0.803  0.470  1.0
  O  O16  1  0.227  0.744  0.969  1.0
  O  O17  1  0.773  0.256  0.031  1.0
  O  O18  1  0.727  0.256  0.531  1.0
  O  O19  1  0.273  0.744  0.469  1.0
[/CIF]
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The material structure described by Sr2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Sc(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Sc(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Sc(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ScTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.735
_cell_length_c   9.948
_cell_angle_alpha   54.777
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.527
_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  0.476  0.244  0.751  1.0
  Sr  Sr1  1  0.524  0.756  0.249  1.0
  Sr  Sr2  1  0.976  0.756  0.749  1.0
  Sr  Sr3  1  0.024  0.244  0.251  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Sc  Sc5  1  0.500  0.000  0.500  1.0
  Ta  Ta6  1  0.000  0.500  0.500  1.0
  Ta  Ta7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.012  0.316  0.743  1.0
  O  O9  1  0.988  0.684  0.257  1.0
  O  O10  1  0.512  0.684  0.757  1.0
  O  O11  1  0.488  0.316  0.243  1.0
  O  O12  1  0.713  0.803  0.970  1.0
  O  O13  1  0.287  0.197  0.030  1.0
  O  O14  1  0.213  0.197  0.530  1.0
  O  O15  1  0.787  0.803  0.470  1.0
  O  O16  1  0.227  0.744  0.969  1.0
  O  O17  1  0.773  0.256  0.031  1.0
  O  O18  1  0.727  0.256  0.531  1.0
  O  O19  1  0.273  0.744  0.469  1.0
[/CIF]
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