The compound described by BiYO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(4) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing BiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Bi(1) atoms to form OYBi3 tetrahedra that share corners with three equivalent O(1)YBi3 tetrahedra, corners with three equivalent O(2)YBi3 tetrahedra, corners with six equivalent O(3)Y3Bi tetrahedra, and edges with three equivalent O(4)Y3Bi tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Bi(1) atoms to form OYBi3 tetrahedra that share corners with six equivalent O(4)Y3Bi tetrahedra, corners with six equivalent O(1)YBi3 tetrahedra, and edges with three equivalent O(3)Y3Bi tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Bi(1) atom to form distorted OY3Bi tetrahedra that share corners with four equivalent O(4)Y3Bi tetrahedra, corners with four equivalent O(1)YBi3 tetrahedra, corners with six equivalent O(3)Y3Bi tetrahedra,  an edgeedge with one O(2)YBi3 tetrahedra, and edges with three equivalent O(4)Y3Bi tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Bi(1) atom to form OY3Bi tetrahedra that share corners with two equivalent O(2)YBi3 tetrahedra, corners with four equivalent O(3)Y3Bi tetrahedra, corners with six equivalent O(4)Y3Bi tetrahedra, edges with two equivalent O(1)YBi3 tetrahedra, and edges with three equivalent O(3)Y3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   6.614
_cell_length_c   13.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   495.549
_cell_formula_units_Z   6
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
  Y  Y0  1  0.667  0.333  0.236  1.0
  Y  Y1  1  0.333  0.667  0.736  1.0
  Y  Y2  1  0.667  0.333  0.736  1.0
  Y  Y3  1  0.333  0.667  0.236  1.0
  Y  Y4  1  0.000  0.000  0.764  1.0
  Y  Y5  1  0.000  0.000  0.264  1.0
  Bi  Bi6  1  0.667  0.000  0.500  1.0
  Bi  Bi7  1  0.667  0.667  1.000  1.0
  Bi  Bi8  1  0.000  0.333  1.000  1.0
  Bi  Bi9  1  0.000  0.667  0.500  1.0
  Bi  Bi10  1  0.333  0.333  0.500  1.0
  Bi  Bi11  1  0.333  0.000  1.000  1.0
  O  O12  1  0.667  0.333  0.042  1.0
  O  O13  1  0.333  0.667  0.542  1.0
  O  O14  1  0.667  0.333  0.542  1.0
  O  O15  1  0.333  0.667  0.042  1.0
  O  O16  1  0.000  0.000  0.952  1.0
  O  O17  1  0.000  0.000  0.452  1.0
  O  O18  1  0.375  0.000  0.823  1.0
  O  O19  1  0.375  0.375  0.323  1.0
  O  O20  1  0.000  0.625  0.323  1.0
  O  O21  1  0.000  0.375  0.823  1.0
  O  O22  1  0.625  0.625  0.823  1.0
  O  O23  1  0.625  0.000  0.323  1.0
  O  O24  1  0.300  0.000  0.178  1.0
  O  O25  1  0.300  0.300  0.678  1.0
  O  O26  1  0.000  0.700  0.678  1.0
  O  O27  1  0.000  0.300  0.178  1.0
  O  O28  1  0.700  0.700  0.178  1.0
  O  O29  1  0.700  0.000  0.678  1.0
[/CIF]
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The compound described by BiYO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(4) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing BiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Bi(1) atoms to form OYBi3 tetrahedra that share corners with three equivalent O(1)YBi3 tetrahedra, corners with three equivalent O(2)YBi3 tetrahedra, corners with six equivalent O(3)Y3Bi tetrahedra, and edges with three equivalent O(4)Y3Bi tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Bi(1) atoms to form OYBi3 tetrahedra that share corners with six equivalent O(4)Y3Bi tetrahedra, corners with six equivalent O(1)YBi3 tetrahedra, and edges with three equivalent O(3)Y3Bi tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Bi(1) atom to form distorted OY3Bi tetrahedra that share corners with four equivalent O(4)Y3Bi tetrahedra, corners with four equivalent O(1)YBi3 tetrahedra, corners with six equivalent O(3)Y3Bi tetrahedra,  an edgeedge with one O(2)YBi3 tetrahedra, and edges with three equivalent O(4)Y3Bi tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Bi(1) atom to form OY3Bi tetrahedra that share corners with two equivalent O(2)YBi3 tetrahedra, corners with four equivalent O(3)Y3Bi tetrahedra, corners with six equivalent O(4)Y3Bi tetrahedra, edges with two equivalent O(1)YBi3 tetrahedra, and edges with three equivalent O(3)Y3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   6.614
_cell_length_c   13.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   495.549
_cell_formula_units_Z   6
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
  Y  Y0  1  0.667  0.333  0.236  1.0
  Y  Y1  1  0.333  0.667  0.736  1.0
  Y  Y2  1  0.667  0.333  0.736  1.0
  Y  Y3  1  0.333  0.667  0.236  1.0
  Y  Y4  1  0.000  0.000  0.764  1.0
  Y  Y5  1  0.000  0.000  0.264  1.0
  Bi  Bi6  1  0.667  0.000  0.500  1.0
  Bi  Bi7  1  0.667  0.667  1.000  1.0
  Bi  Bi8  1  0.000  0.333  1.000  1.0
  Bi  Bi9  1  0.000  0.667  0.500  1.0
  Bi  Bi10  1  0.333  0.333  0.500  1.0
  Bi  Bi11  1  0.333  0.000  1.000  1.0
  O  O12  1  0.667  0.333  0.042  1.0
  O  O13  1  0.333  0.667  0.542  1.0
  O  O14  1  0.667  0.333  0.542  1.0
  O  O15  1  0.333  0.667  0.042  1.0
  O  O16  1  0.000  0.000  0.952  1.0
  O  O17  1  0.000  0.000  0.452  1.0
  O  O18  1  0.375  0.000  0.823  1.0
  O  O19  1  0.375  0.375  0.323  1.0
  O  O20  1  0.000  0.625  0.323  1.0
  O  O21  1  0.000  0.375  0.823  1.0
  O  O22  1  0.625  0.625  0.823  1.0
  O  O23  1  0.625  0.000  0.323  1.0
  O  O24  1  0.300  0.000  0.178  1.0
  O  O25  1  0.300  0.300  0.678  1.0
  O  O26  1  0.000  0.700  0.678  1.0
  O  O27  1  0.000  0.300  0.178  1.0
  O  O28  1  0.700  0.700  0.178  1.0
  O  O29  1  0.700  0.000  0.678  1.0
[/CIF]
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