The crystal structure described by SrCaCrBiO6 crystallizes in the tetragonal P-4n2 space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Cr(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OSr2Ca2CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), one Cr(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaCrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   8.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.540
_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  0.500  0.000  0.250  1.0
  Sr  Sr1  1  0.000  0.500  0.750  1.0
  Ca  Ca2  1  0.000  0.500  0.250  1.0
  Ca  Ca3  1  0.500  0.000  0.750  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Bi  Bi6  1  0.000  0.000  0.000  1.0
  Bi  Bi7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.256  1.0
  O  O9  1  0.500  0.500  0.244  1.0
  O  O10  1  0.000  0.000  0.744  1.0
  O  O11  1  0.500  0.500  0.756  1.0
  O  O12  1  0.327  0.188  0.989  1.0
  O  O13  1  0.673  0.812  0.989  1.0
  O  O14  1  0.812  0.327  0.011  1.0
  O  O15  1  0.188  0.673  0.011  1.0
  O  O16  1  0.827  0.312  0.489  1.0
  O  O17  1  0.173  0.688  0.489  1.0
  O  O18  1  0.312  0.173  0.511  1.0
  O  O19  1  0.688  0.827  0.511  1.0
[/CIF]
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The crystal structure described by SrCaCrBiO6 crystallizes in the tetragonal P-4n2 space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Cr(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OSr2Ca2CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), one Cr(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaCrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   8.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.540
_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  0.500  0.000  0.250  1.0
  Sr  Sr1  1  0.000  0.500  0.750  1.0
  Ca  Ca2  1  0.000  0.500  0.250  1.0
  Ca  Ca3  1  0.500  0.000  0.750  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Bi  Bi6  1  0.000  0.000  0.000  1.0
  Bi  Bi7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.256  1.0
  O  O9  1  0.500  0.500  0.244  1.0
  O  O10  1  0.000  0.000  0.744  1.0
  O  O11  1  0.500  0.500  0.756  1.0
  O  O12  1  0.327  0.188  0.989  1.0
  O  O13  1  0.673  0.812  0.989  1.0
  O  O14  1  0.812  0.327  0.011  1.0
  O  O15  1  0.188  0.673  0.011  1.0
  O  O16  1  0.827  0.312  0.489  1.0
  O  O17  1  0.173  0.688  0.489  1.0
  O  O18  1  0.312  0.173  0.511  1.0
  O  O19  1  0.688  0.827  0.511  1.0
[/CIF]
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