The material structure described by Ca2CrTaO6 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. 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one Cr(1) atom to form distorted corner-sharing OCa2TaCr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   5.589
_cell_length_c   7.802
_cell_angle_alpha   89.992
_cell_angle_beta   89.867
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   238.554
_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  0.010  0.455  0.252  1.0
  Ca  Ca1  1  0.990  0.545  0.748  1.0
  Ca  Ca2  1  0.490  0.955  0.248  1.0
  Ca  Ca3  1  0.510  0.045  0.752  1.0
  Cr  Cr4  1  1.000  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.913  0.025  0.249  1.0
  O  O7  1  0.087  0.975  0.751  1.0
  O  O8  1  0.587  0.525  0.251  1.0
  O  O9  1  0.413  0.475  0.749  1.0
  O  O10  1  0.205  0.710  0.047  1.0
  O  O11  1  0.795  0.290  0.953  1.0
  O  O12  1  0.295  0.210  0.453  1.0
  O  O13  1  0.705  0.790  0.547  1.0
  O  O14  1  0.292  0.206  0.044  1.0
  O  O15  1  0.708  0.794  0.956  1.0
  O  O16  1  0.207  0.706  0.456  1.0
  O  O17  1  0.792  0.294  0.544  1.0
  Ta  Ta18  1  0.000  1.000  1.000  1.0
  Ta  Ta19  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Ca2CrTaO6 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. 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one Cr(1) atom to form distorted corner-sharing OCa2TaCr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   5.589
_cell_length_c   7.802
_cell_angle_alpha   89.992
_cell_angle_beta   89.867
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   238.554
_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  0.010  0.455  0.252  1.0
  Ca  Ca1  1  0.990  0.545  0.748  1.0
  Ca  Ca2  1  0.490  0.955  0.248  1.0
  Ca  Ca3  1  0.510  0.045  0.752  1.0
  Cr  Cr4  1  1.000  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.913  0.025  0.249  1.0
  O  O7  1  0.087  0.975  0.751  1.0
  O  O8  1  0.587  0.525  0.251  1.0
  O  O9  1  0.413  0.475  0.749  1.0
  O  O10  1  0.205  0.710  0.047  1.0
  O  O11  1  0.795  0.290  0.953  1.0
  O  O12  1  0.295  0.210  0.453  1.0
  O  O13  1  0.705  0.790  0.547  1.0
  O  O14  1  0.292  0.206  0.044  1.0
  O  O15  1  0.708  0.794  0.956  1.0
  O  O16  1  0.207  0.706  0.456  1.0
  O  O17  1  0.792  0.294  0.544  1.0
  Ta  Ta18  1  0.000  1.000  1.000  1.0
  Ta  Ta19  1  0.500  0.500  0.500  1.0
[/CIF]
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