The structure described by Ca2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(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 31-32°. 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 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Sc(1), and one Ta(1) atom to form distorted corner-sharing OCa2ScTa tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(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 Ca(1), one Sc(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2ScTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.713
_cell_length_b   5.533
_cell_length_c   9.675
_cell_angle_alpha   55.075
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.767
_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
  Ca  Ca0  1  0.448  0.236  0.750  1.0
  Ca  Ca1  1  0.552  0.764  0.250  1.0
  Ca  Ca2  1  0.948  0.764  0.750  1.0
  Ca  Ca3  1  0.052  0.236  0.250  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  0.033  0.355  0.743  1.0
  O  O9  1  0.967  0.645  0.257  1.0
  O  O10  1  0.533  0.645  0.757  1.0
  O  O11  1  0.467  0.355  0.243  1.0
  O  O12  1  0.697  0.842  0.950  1.0
  O  O13  1  0.303  0.158  0.050  1.0
  O  O14  1  0.197  0.158  0.550  1.0
  O  O15  1  0.803  0.842  0.450  1.0
  O  O16  1  0.210  0.747  0.947  1.0
  O  O17  1  0.790  0.253  0.053  1.0
  O  O18  1  0.710  0.253  0.553  1.0
  O  O19  1  0.290  0.747  0.447  1.0
[/CIF]
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The structure described by Ca2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(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 31-32°. 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 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Sc(1), and one Ta(1) atom to form distorted corner-sharing OCa2ScTa tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(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 Ca(1), one Sc(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2ScTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.713
_cell_length_b   5.533
_cell_length_c   9.675
_cell_angle_alpha   55.075
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.767
_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
  Ca  Ca0  1  0.448  0.236  0.750  1.0
  Ca  Ca1  1  0.552  0.764  0.250  1.0
  Ca  Ca2  1  0.948  0.764  0.750  1.0
  Ca  Ca3  1  0.052  0.236  0.250  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  0.033  0.355  0.743  1.0
  O  O9  1  0.967  0.645  0.257  1.0
  O  O10  1  0.533  0.645  0.757  1.0
  O  O11  1  0.467  0.355  0.243  1.0
  O  O12  1  0.697  0.842  0.950  1.0
  O  O13  1  0.303  0.158  0.050  1.0
  O  O14  1  0.197  0.158  0.550  1.0
  O  O15  1  0.803  0.842  0.450  1.0
  O  O16  1  0.210  0.747  0.947  1.0
  O  O17  1  0.790  0.253  0.053  1.0
  O  O18  1  0.710  0.253  0.553  1.0
  O  O19  1  0.290  0.747  0.447  1.0
[/CIF]
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