The structure described by Ca2TaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) 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 two equivalent Ta(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Fe(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(4)Ca2Fe2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent O(4)Ca2Fe2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2TaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.812
_cell_length_b   5.480
_cell_length_c   5.655
_cell_angle_alpha   89.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.112
_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  0.750  0.991  0.042  1.0
  Ca  Ca1  1  0.750  0.512  0.565  1.0
  Ca  Ca2  1  0.250  0.488  0.435  1.0
  Ca  Ca3  1  0.250  0.009  0.958  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.451  0.196  0.211  1.0
  O  O9  1  0.546  0.709  0.303  1.0
  O  O10  1  0.549  0.804  0.789  1.0
  O  O11  1  0.046  0.291  0.697  1.0
  O  O12  1  0.250  0.908  0.529  1.0
  O  O13  1  0.454  0.291  0.697  1.0
  O  O14  1  0.954  0.709  0.303  1.0
  O  O15  1  0.049  0.196  0.211  1.0
  O  O16  1  0.750  0.409  0.972  1.0
  O  O17  1  0.951  0.804  0.789  1.0
  O  O18  1  0.250  0.591  0.028  1.0
  O  O19  1  0.750  0.092  0.471  1.0
[/CIF]
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The structure described by Ca2TaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) 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 two equivalent Ta(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Fe(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(4)Ca2Fe2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent O(4)Ca2Fe2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2TaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.812
_cell_length_b   5.480
_cell_length_c   5.655
_cell_angle_alpha   89.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.112
_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  0.750  0.991  0.042  1.0
  Ca  Ca1  1  0.750  0.512  0.565  1.0
  Ca  Ca2  1  0.250  0.488  0.435  1.0
  Ca  Ca3  1  0.250  0.009  0.958  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.451  0.196  0.211  1.0
  O  O9  1  0.546  0.709  0.303  1.0
  O  O10  1  0.549  0.804  0.789  1.0
  O  O11  1  0.046  0.291  0.697  1.0
  O  O12  1  0.250  0.908  0.529  1.0
  O  O13  1  0.454  0.291  0.697  1.0
  O  O14  1  0.954  0.709  0.303  1.0
  O  O15  1  0.049  0.196  0.211  1.0
  O  O16  1  0.750  0.409  0.972  1.0
  O  O17  1  0.951  0.804  0.789  1.0
  O  O18  1  0.250  0.591  0.028  1.0
  O  O19  1  0.750  0.092  0.471  1.0
[/CIF]
.