The material structure described by Rb3MnBr5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted q6 geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), three equivalent Rb(2), and one Mn(1) atom. In the second Br site, Br(2) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the CIF card [CIF]
data_Rb3MnBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.030
_cell_length_b   10.030
_cell_length_c   10.030
_cell_angle_alpha   125.036
_cell_angle_beta   125.036
_cell_angle_gamma   81.479
_symmetry_Int_Tables_number   1
_cell_volume   651.330
_cell_formula_units_Z   2
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  0.250  0.250  0.000  1.0
  Rb  Rb1  1  0.750  0.750  0.000  1.0
  Rb  Rb2  1  0.159  0.659  0.818  1.0
  Rb  Rb3  1  0.841  0.341  0.182  1.0
  Rb  Rb4  1  0.659  0.841  0.500  1.0
  Rb  Rb5  1  0.341  0.159  0.500  1.0
  Mn  Mn6  1  0.750  0.250  0.500  1.0
  Mn  Mn7  1  0.250  0.750  0.500  1.0
  Br  Br8  1  0.799  0.299  0.799  1.0
  Br  Br9  1  0.201  0.701  0.201  1.0
  Br  Br10  1  0.500  0.000  0.201  1.0
  Br  Br11  1  0.299  0.500  0.500  1.0
  Br  Br12  1  1.000  0.201  0.500  1.0
  Br  Br13  1  0.500  1.000  0.799  1.0
  Br  Br14  1  0.701  0.500  0.500  1.0
  Br  Br15  1  0.000  0.799  0.500  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Rb3MnBr5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted q6 geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), three equivalent Rb(2), and one Mn(1) atom. In the second Br site, Br(2) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the CIF card [CIF]
data_Rb3MnBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.030
_cell_length_b   10.030
_cell_length_c   10.030
_cell_angle_alpha   125.036
_cell_angle_beta   125.036
_cell_angle_gamma   81.479
_symmetry_Int_Tables_number   1
_cell_volume   651.330
_cell_formula_units_Z   2
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  0.250  0.250  0.000  1.0
  Rb  Rb1  1  0.750  0.750  0.000  1.0
  Rb  Rb2  1  0.159  0.659  0.818  1.0
  Rb  Rb3  1  0.841  0.341  0.182  1.0
  Rb  Rb4  1  0.659  0.841  0.500  1.0
  Rb  Rb5  1  0.341  0.159  0.500  1.0
  Mn  Mn6  1  0.750  0.250  0.500  1.0
  Mn  Mn7  1  0.250  0.750  0.500  1.0
  Br  Br8  1  0.799  0.299  0.799  1.0
  Br  Br9  1  0.201  0.701  0.201  1.0
  Br  Br10  1  0.500  0.000  0.201  1.0
  Br  Br11  1  0.299  0.500  0.500  1.0
  Br  Br12  1  1.000  0.201  0.500  1.0
  Br  Br13  1  0.500  1.000  0.799  1.0
  Br  Br14  1  0.701  0.500  0.500  1.0
  Br  Br15  1  0.000  0.799  0.500  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.500  0.500  0.000  1.0
[/CIF]
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