The structure described by Ca2CrTaO6 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(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. There are four inequivalent O sites. In the first O site, O(1) 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(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Cr(1) atoms to form distorted OCa2Cr2 tetrahedra that share corners with two equivalent O(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), 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   5.452
_cell_length_b   5.608
_cell_length_c   7.823
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.799
_symmetry_Int_Tables_number   1
_cell_volume   239.196
_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  0.009  0.961  0.250  1.0
  Ca  Ca1  1  0.991  0.039  0.750  1.0
  Ca  Ca2  1  0.489  0.436  0.250  1.0
  Ca  Ca3  1  0.511  0.564  0.750  1.0
  Cr  Cr4  1  0.500  1.000  0.000  1.0
  Cr  Cr5  1  0.500  1.000  0.500  1.0
  O  O6  1  0.088  0.474  0.750  1.0
  O  O7  1  0.912  0.526  0.250  1.0
  O  O8  1  0.592  0.029  0.250  1.0
  O  O9  1  0.408  0.971  0.750  1.0
  O  O10  1  0.799  0.788  0.546  1.0
  O  O11  1  0.201  0.212  0.454  1.0
  O  O12  1  0.799  0.788  0.954  1.0
  O  O13  1  0.201  0.212  0.046  1.0
  O  O14  1  0.291  0.702  0.456  1.0
  O  O15  1  0.709  0.298  0.956  1.0
  O  O16  1  0.709  0.298  0.544  1.0
  O  O17  1  0.291  0.702  0.044  1.0
  Ta  Ta18  1  1.000  0.500  1.000  1.0
  Ta  Ta19  1  1.000  0.500  0.500  1.0
[/CIF]
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The structure described by Ca2CrTaO6 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(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. There are four inequivalent O sites. In the first O site, O(1) 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(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Cr(1) atoms to form distorted OCa2Cr2 tetrahedra that share corners with two equivalent O(2)Ca2Cr2 tetrahedra and corners with two equivalent O(1)Ca2Ta2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), 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   5.452
_cell_length_b   5.608
_cell_length_c   7.823
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.799
_symmetry_Int_Tables_number   1
_cell_volume   239.196
_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  0.009  0.961  0.250  1.0
  Ca  Ca1  1  0.991  0.039  0.750  1.0
  Ca  Ca2  1  0.489  0.436  0.250  1.0
  Ca  Ca3  1  0.511  0.564  0.750  1.0
  Cr  Cr4  1  0.500  1.000  0.000  1.0
  Cr  Cr5  1  0.500  1.000  0.500  1.0
  O  O6  1  0.088  0.474  0.750  1.0
  O  O7  1  0.912  0.526  0.250  1.0
  O  O8  1  0.592  0.029  0.250  1.0
  O  O9  1  0.408  0.971  0.750  1.0
  O  O10  1  0.799  0.788  0.546  1.0
  O  O11  1  0.201  0.212  0.454  1.0
  O  O12  1  0.799  0.788  0.954  1.0
  O  O13  1  0.201  0.212  0.046  1.0
  O  O14  1  0.291  0.702  0.456  1.0
  O  O15  1  0.709  0.298  0.956  1.0
  O  O16  1  0.709  0.298  0.544  1.0
  O  O17  1  0.291  0.702  0.044  1.0
  Ta  Ta18  1  1.000  0.500  1.000  1.0
  Ta  Ta19  1  1.000  0.500  0.500  1.0
[/CIF]
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