The material structure described by Rb3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent Cl(1) atoms. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. O(1) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Cl(1) is bonded in a 8-coordinate geometry to two equivalent Rb(1) and six equivalent Rb(2) atoms. is represented by the CIF file [CIF]
data_Rb3ClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.719
_cell_length_b   7.738
_cell_length_c   10.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   654.554
_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  0.072  0.478  0.250  1.0
  Rb  Rb1  1  0.201  0.201  0.535  1.0
  Rb  Rb2  1  0.201  0.201  0.965  1.0
  Rb  Rb3  1  0.299  0.701  0.965  1.0
  Rb  Rb4  1  0.299  0.701  0.535  1.0
  Rb  Rb5  1  0.427  0.978  0.250  1.0
  Rb  Rb6  1  0.573  0.022  0.750  1.0
  Rb  Rb7  1  0.701  0.299  0.035  1.0
  Rb  Rb8  1  0.701  0.299  0.465  1.0
  Rb  Rb9  1  0.799  0.799  0.035  1.0
  Rb  Rb10  1  0.799  0.799  0.465  1.0
  Rb  Rb11  1  0.927  0.522  0.750  1.0
  Cl  Cl12  1  0.997  0.034  0.250  1.0
  Cl  Cl13  1  0.503  0.534  0.250  1.0
  Cl  Cl14  1  0.497  0.466  0.750  1.0
  Cl  Cl15  1  0.003  0.966  0.750  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Rb3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent Cl(1) atoms. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. O(1) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Cl(1) is bonded in a 8-coordinate geometry to two equivalent Rb(1) and six equivalent Rb(2) atoms. is represented by the CIF file [CIF]
data_Rb3ClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.719
_cell_length_b   7.738
_cell_length_c   10.959
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   654.554
_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  0.072  0.478  0.250  1.0
  Rb  Rb1  1  0.201  0.201  0.535  1.0
  Rb  Rb2  1  0.201  0.201  0.965  1.0
  Rb  Rb3  1  0.299  0.701  0.965  1.0
  Rb  Rb4  1  0.299  0.701  0.535  1.0
  Rb  Rb5  1  0.427  0.978  0.250  1.0
  Rb  Rb6  1  0.573  0.022  0.750  1.0
  Rb  Rb7  1  0.701  0.299  0.035  1.0
  Rb  Rb8  1  0.701  0.299  0.465  1.0
  Rb  Rb9  1  0.799  0.799  0.035  1.0
  Rb  Rb10  1  0.799  0.799  0.465  1.0
  Rb  Rb11  1  0.927  0.522  0.750  1.0
  Cl  Cl12  1  0.997  0.034  0.250  1.0
  Cl  Cl13  1  0.503  0.534  0.250  1.0
  Cl  Cl14  1  0.497  0.466  0.750  1.0
  Cl  Cl15  1  0.003  0.966  0.750  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.500  0.000  0.500  1.0
[/CIF]
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