The structure described by Rb2MnBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a 9-coordinate geometry to four equivalent Br(2) and five equivalent Br(1) atoms. Mn(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing MnBr6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to five equivalent Rb(1) and one Mn(1) atom to form distorted BrRb5Mn octahedra that share corners with five equivalent Br(1)Rb5Mn octahedra, corners with twelve equivalent Br(2)Rb4Mn2 octahedra, edges with eight equivalent Br(1)Rb5Mn octahedra, and faces with four equivalent Br(2)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Mn(1) atoms to form distorted BrRb4Mn2 octahedra that share corners with two equivalent Br(2)Rb4Mn2 octahedra, corners with twelve equivalent Br(1)Rb5Mn octahedra, edges with two equivalent Br(2)Rb4Mn2 octahedra, faces with four equivalent Br(2)Rb4Mn2 octahedra, and faces with four equivalent Br(1)Rb5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_Rb2MnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.314
_cell_length_b   9.314
_cell_length_c   9.314
_cell_angle_alpha   146.679
_cell_angle_beta   146.679
_cell_angle_gamma   47.840
_symmetry_Int_Tables_number   1
_cell_volume   242.828
_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
  Rb  Rb0  1  0.360  0.360  0.000  1.0
  Rb  Rb1  1  0.640  0.640  0.000  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.158  0.158  0.000  1.0
  Br  Br4  1  0.500  0.000  0.500  1.0
  Br  Br5  1  0.842  0.842  0.000  1.0
  Br  Br6  1  0.000  0.500  0.500  1.0
[/CIF]
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The structure described by Rb2MnBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a 9-coordinate geometry to four equivalent Br(2) and five equivalent Br(1) atoms. Mn(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing MnBr6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to five equivalent Rb(1) and one Mn(1) atom to form distorted BrRb5Mn octahedra that share corners with five equivalent Br(1)Rb5Mn octahedra, corners with twelve equivalent Br(2)Rb4Mn2 octahedra, edges with eight equivalent Br(1)Rb5Mn octahedra, and faces with four equivalent Br(2)Rb4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Mn(1) atoms to form distorted BrRb4Mn2 octahedra that share corners with two equivalent Br(2)Rb4Mn2 octahedra, corners with twelve equivalent Br(1)Rb5Mn octahedra, edges with two equivalent Br(2)Rb4Mn2 octahedra, faces with four equivalent Br(2)Rb4Mn2 octahedra, and faces with four equivalent Br(1)Rb5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_Rb2MnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.314
_cell_length_b   9.314
_cell_length_c   9.314
_cell_angle_alpha   146.679
_cell_angle_beta   146.679
_cell_angle_gamma   47.840
_symmetry_Int_Tables_number   1
_cell_volume   242.828
_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
  Rb  Rb0  1  0.360  0.360  0.000  1.0
  Rb  Rb1  1  0.640  0.640  0.000  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.158  0.158  0.000  1.0
  Br  Br4  1  0.500  0.000  0.500  1.0
  Br  Br5  1  0.842  0.842  0.000  1.0
  Br  Br6  1  0.000  0.500  0.500  1.0
[/CIF]
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