The crystal structure described by SrCaYBiO6 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form YO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form YO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-37°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Ca(1), one Y(1), and one Bi(2) atom to form distorted corner-sharing OSrCaYBi tetrahedra. In the sixth O site, O(6) is bonded to one Sr(1), one Ca(1), one Y(2), and one Bi(1) atom to form distorted corner-sharing OSrCaYBi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaYBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   6.038
_cell_length_c   8.418
_cell_angle_alpha   89.967
_cell_angle_beta   89.809
_cell_angle_gamma   89.959
_symmetry_Int_Tables_number   1
_cell_volume   298.045
_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  0.511  0.550  0.250  1.0
  Sr  Sr1  1  0.489  0.450  0.750  1.0
  Ca  Ca2  1  0.986  0.049  0.249  1.0
  Ca  Ca3  1  0.014  0.951  0.751  1.0
  Y  Y4  1  0.500  0.000  0.000  1.0
  Y  Y5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.186  0.204  0.937  1.0
  O  O9  1  0.310  0.708  0.554  1.0
  O  O10  1  0.814  0.796  0.063  1.0
  O  O11  1  0.690  0.292  0.446  1.0
  O  O12  1  0.294  0.696  0.950  1.0
  O  O13  1  0.205  0.192  0.564  1.0
  O  O14  1  0.706  0.304  0.050  1.0
  O  O15  1  0.795  0.808  0.436  1.0
  O  O16  1  0.381  0.966  0.258  1.0
  O  O17  1  0.098  0.442  0.242  1.0
  O  O18  1  0.619  0.034  0.742  1.0
  O  O19  1  0.902  0.558  0.758  1.0
[/CIF]
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The crystal structure described by SrCaYBiO6 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form YO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form YO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-37°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Ca(1), one Y(1), and one Bi(2) atom to form distorted corner-sharing OSrCaYBi tetrahedra. In the sixth O site, O(6) is bonded to one Sr(1), one Ca(1), one Y(2), and one Bi(1) atom to form distorted corner-sharing OSrCaYBi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaYBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   6.038
_cell_length_c   8.418
_cell_angle_alpha   89.967
_cell_angle_beta   89.809
_cell_angle_gamma   89.959
_symmetry_Int_Tables_number   1
_cell_volume   298.045
_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  0.511  0.550  0.250  1.0
  Sr  Sr1  1  0.489  0.450  0.750  1.0
  Ca  Ca2  1  0.986  0.049  0.249  1.0
  Ca  Ca3  1  0.014  0.951  0.751  1.0
  Y  Y4  1  0.500  0.000  0.000  1.0
  Y  Y5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.186  0.204  0.937  1.0
  O  O9  1  0.310  0.708  0.554  1.0
  O  O10  1  0.814  0.796  0.063  1.0
  O  O11  1  0.690  0.292  0.446  1.0
  O  O12  1  0.294  0.696  0.950  1.0
  O  O13  1  0.205  0.192  0.564  1.0
  O  O14  1  0.706  0.304  0.050  1.0
  O  O15  1  0.795  0.808  0.436  1.0
  O  O16  1  0.381  0.966  0.258  1.0
  O  O17  1  0.098  0.442  0.242  1.0
  O  O18  1  0.619  0.034  0.742  1.0
  O  O19  1  0.902  0.558  0.758  1.0
[/CIF]
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