The material structure described by CaY4(BiO3)4 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one O(6), one O(8), and two equivalent O(2) atoms. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 4-coordinate geometry to one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms. In the fourth Y site, Y(4) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(8) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Y(2), one Y(3), and one Bi(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), one Y(4), one Bi(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Y(4), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Y(2), one Y(3), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Y(2), one Y(4), and two equivalent Bi(1) atoms. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Y(1), one Y(3), and two equivalent Bi(2) atoms. In the seventh O site, O(7) is bonded in a tetrahedral geometry to one Y(2), one Y(4), and two equivalent Bi(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Y(1), one Y(3), and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaY4(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.768
_cell_length_b   6.343
_cell_length_c   8.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.196
_symmetry_Int_Tables_number   1
_cell_volume   348.306
_cell_formula_units_Z   1
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  0.825  0.563  0.250  1.0
  Y  Y1  1  0.973  0.976  0.750  1.0
  Y  Y2  1  0.394  0.529  0.250  1.0
  Y  Y3  1  0.545  0.487  0.750  1.0
  Y  Y4  1  0.061  0.035  0.250  1.0
  Bi  Bi5  1  0.054  0.449  0.569  1.0
  Bi  Bi6  1  0.545  0.021  0.490  1.0
  Bi  Bi7  1  0.545  0.021  0.010  1.0
  Bi  Bi8  1  0.054  0.449  0.931  1.0
  O  O9  1  0.610  0.349  0.419  1.0
  O  O10  1  0.152  0.118  0.538  1.0
  O  O11  1  0.821  0.878  0.082  1.0
  O  O12  1  0.343  0.614  0.952  1.0
  O  O13  1  0.343  0.614  0.548  1.0
  O  O14  1  0.821  0.878  0.418  1.0
  O  O15  1  0.152  0.118  0.962  1.0
  O  O16  1  0.610  0.349  0.081  1.0
  O  O17  1  0.110  0.382  0.250  1.0
  O  O18  1  0.711  0.173  0.750  1.0
  O  O19  1  0.372  0.898  0.250  1.0
  O  O20  1  0.811  0.672  0.750  1.0
[/CIF]
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The material structure described by CaY4(BiO3)4 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(3) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one O(6), one O(8), and two equivalent O(2) atoms. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 4-coordinate geometry to one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms. In the fourth Y site, Y(4) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(8) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Y(2), one Y(3), and one Bi(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), one Y(4), one Bi(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Y(4), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Y(2), one Y(3), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Y(2), one Y(4), and two equivalent Bi(1) atoms. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Y(1), one Y(3), and two equivalent Bi(2) atoms. In the seventh O site, O(7) is bonded in a tetrahedral geometry to one Y(2), one Y(4), and two equivalent Bi(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Y(1), one Y(3), and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaY4(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.768
_cell_length_b   6.343
_cell_length_c   8.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.196
_symmetry_Int_Tables_number   1
_cell_volume   348.306
_cell_formula_units_Z   1
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  0.825  0.563  0.250  1.0
  Y  Y1  1  0.973  0.976  0.750  1.0
  Y  Y2  1  0.394  0.529  0.250  1.0
  Y  Y3  1  0.545  0.487  0.750  1.0
  Y  Y4  1  0.061  0.035  0.250  1.0
  Bi  Bi5  1  0.054  0.449  0.569  1.0
  Bi  Bi6  1  0.545  0.021  0.490  1.0
  Bi  Bi7  1  0.545  0.021  0.010  1.0
  Bi  Bi8  1  0.054  0.449  0.931  1.0
  O  O9  1  0.610  0.349  0.419  1.0
  O  O10  1  0.152  0.118  0.538  1.0
  O  O11  1  0.821  0.878  0.082  1.0
  O  O12  1  0.343  0.614  0.952  1.0
  O  O13  1  0.343  0.614  0.548  1.0
  O  O14  1  0.821  0.878  0.418  1.0
  O  O15  1  0.152  0.118  0.962  1.0
  O  O16  1  0.610  0.349  0.081  1.0
  O  O17  1  0.110  0.382  0.250  1.0
  O  O18  1  0.711  0.173  0.750  1.0
  O  O19  1  0.372  0.898  0.250  1.0
  O  O20  1  0.811  0.672  0.750  1.0
[/CIF]
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