The material structure described by Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal planar geometry to three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Y site, Y(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the fourth Y site, Y(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(3), one Y(1), one Y(2), and one Y(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Y(2), one Y(3), and one Y(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Y(1), and one Y(3) atom. is represented by the CIF card [CIF]
data_Ba3Y4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.191
_cell_length_b   9.191
_cell_length_c   9.191
_cell_angle_alpha   38.822
_cell_angle_beta   38.822
_cell_angle_gamma   38.822
_symmetry_Int_Tables_number   1
_cell_volume   274.365
_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
  Ba  Ba0  1  0.417  0.417  0.417  1.0
  Ba  Ba1  1  0.836  0.836  0.836  1.0
  Ba  Ba2  1  0.001  0.001  0.001  1.0
  Y  Y3  1  0.701  0.701  0.701  1.0
  Y  Y4  1  0.262  0.262  0.262  1.0
  Y  Y5  1  0.137  0.137  0.137  1.0
  Y  Y6  1  0.575  0.575  0.575  1.0
  O  O7  1  0.425  0.962  0.538  1.0
  O  O8  1  0.962  0.538  0.425  1.0
  O  O9  1  0.538  0.425  0.962  1.0
  O  O10  1  0.296  0.877  0.415  1.0
  O  O11  1  0.877  0.415  0.296  1.0
  O  O12  1  0.415  0.296  0.877  1.0
  O  O13  1  0.418  0.859  0.978  1.0
  O  O14  1  0.978  0.418  0.859  1.0
  O  O15  1  0.859  0.978  0.418  1.0
[/CIF]
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The material structure described by Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal planar geometry to three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Y site, Y(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the fourth Y site, Y(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(3), one Y(1), one Y(2), and one Y(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Y(2), one Y(3), and one Y(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Y(1), and one Y(3) atom. is represented by the CIF card [CIF]
data_Ba3Y4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.191
_cell_length_b   9.191
_cell_length_c   9.191
_cell_angle_alpha   38.822
_cell_angle_beta   38.822
_cell_angle_gamma   38.822
_symmetry_Int_Tables_number   1
_cell_volume   274.365
_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
  Ba  Ba0  1  0.417  0.417  0.417  1.0
  Ba  Ba1  1  0.836  0.836  0.836  1.0
  Ba  Ba2  1  0.001  0.001  0.001  1.0
  Y  Y3  1  0.701  0.701  0.701  1.0
  Y  Y4  1  0.262  0.262  0.262  1.0
  Y  Y5  1  0.137  0.137  0.137  1.0
  Y  Y6  1  0.575  0.575  0.575  1.0
  O  O7  1  0.425  0.962  0.538  1.0
  O  O8  1  0.962  0.538  0.425  1.0
  O  O9  1  0.538  0.425  0.962  1.0
  O  O10  1  0.296  0.877  0.415  1.0
  O  O11  1  0.877  0.415  0.296  1.0
  O  O12  1  0.415  0.296  0.877  1.0
  O  O13  1  0.418  0.859  0.978  1.0
  O  O14  1  0.978  0.418  0.859  1.0
  O  O15  1  0.859  0.978  0.418  1.0
[/CIF]
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