The material described by Rb3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Rb site, Rb(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted RbO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Rb(2)O4 tetrahedra. In the third Rb site, Rb(3) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Rb(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Rb(1), two equivalent Rb(2), two equivalent Rb(3), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Rb(1), two equivalent Rb(3), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ORb4Fe2 octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.888
_cell_length_b   6.670
_cell_length_c   6.849
_cell_angle_alpha   61.285
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   596.535
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.228  0.293  0.554  1.0
  Rb  Rb1  1  0.485  0.225  0.531  1.0
  Rb  Rb2  1  0.985  0.275  0.469  1.0
  Rb  Rb3  1  0.728  0.207  0.446  1.0
  Rb  Rb4  1  0.591  0.688  0.029  1.0
  Rb  Rb5  1  0.091  0.812  0.971  1.0
  Rb  Rb6  1  0.909  0.188  0.029  1.0
  Rb  Rb7  1  0.409  0.312  0.971  1.0
  Rb  Rb8  1  0.272  0.793  0.554  1.0
  Rb  Rb9  1  0.015  0.725  0.531  1.0
  Rb  Rb10  1  0.515  0.775  0.469  1.0
  Rb  Rb11  1  0.772  0.707  0.446  1.0
  Fe  Fe12  1  0.324  0.738  0.072  1.0
  Fe  Fe13  1  0.824  0.762  0.928  1.0
  Fe  Fe14  1  0.176  0.238  0.072  1.0
  Fe  Fe15  1  0.676  0.262  0.928  1.0
  O  O16  1  0.375  0.589  0.360  1.0
  O  O17  1  0.910  0.681  0.160  1.0
  O  O18  1  0.743  0.989  0.954  1.0
  O  O19  1  0.125  0.089  0.360  1.0
  O  O20  1  0.243  0.511  0.046  1.0
  O  O21  1  0.590  0.181  0.160  1.0
  O  O22  1  0.410  0.819  0.840  1.0
  O  O23  1  0.757  0.489  0.954  1.0
  O  O24  1  0.875  0.911  0.640  1.0
  O  O25  1  0.257  0.011  0.046  1.0
  O  O26  1  0.090  0.319  0.840  1.0
  O  O27  1  0.625  0.411  0.640  1.0
[/CIF]
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The material described by Rb3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Rb site, Rb(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted RbO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Rb(2)O4 tetrahedra. In the third Rb site, Rb(3) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Rb(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Rb(1), two equivalent Rb(2), two equivalent Rb(3), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Rb(1), two equivalent Rb(3), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing ORb4Fe2 octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.888
_cell_length_b   6.670
_cell_length_c   6.849
_cell_angle_alpha   61.285
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   596.535
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.228  0.293  0.554  1.0
  Rb  Rb1  1  0.485  0.225  0.531  1.0
  Rb  Rb2  1  0.985  0.275  0.469  1.0
  Rb  Rb3  1  0.728  0.207  0.446  1.0
  Rb  Rb4  1  0.591  0.688  0.029  1.0
  Rb  Rb5  1  0.091  0.812  0.971  1.0
  Rb  Rb6  1  0.909  0.188  0.029  1.0
  Rb  Rb7  1  0.409  0.312  0.971  1.0
  Rb  Rb8  1  0.272  0.793  0.554  1.0
  Rb  Rb9  1  0.015  0.725  0.531  1.0
  Rb  Rb10  1  0.515  0.775  0.469  1.0
  Rb  Rb11  1  0.772  0.707  0.446  1.0
  Fe  Fe12  1  0.324  0.738  0.072  1.0
  Fe  Fe13  1  0.824  0.762  0.928  1.0
  Fe  Fe14  1  0.176  0.238  0.072  1.0
  Fe  Fe15  1  0.676  0.262  0.928  1.0
  O  O16  1  0.375  0.589  0.360  1.0
  O  O17  1  0.910  0.681  0.160  1.0
  O  O18  1  0.743  0.989  0.954  1.0
  O  O19  1  0.125  0.089  0.360  1.0
  O  O20  1  0.243  0.511  0.046  1.0
  O  O21  1  0.590  0.181  0.160  1.0
  O  O22  1  0.410  0.819  0.840  1.0
  O  O23  1  0.757  0.489  0.954  1.0
  O  O24  1  0.875  0.911  0.640  1.0
  O  O25  1  0.257  0.011  0.046  1.0
  O  O26  1  0.090  0.319  0.840  1.0
  O  O27  1  0.625  0.411  0.640  1.0
[/CIF]
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