The material described by RbCu2Br3 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Cu(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form a mixture of distorted edge and corner-sharing CuBr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Rb(1) and four equivalent Cu(1) atoms. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_RbCu2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   8.183
_cell_length_c   8.183
_cell_angle_alpha   103.360
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.870
_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  0.750  0.700  0.300  1.0
  Rb  Rb1  1  0.250  0.300  0.700  1.0
  Cu  Cu2  1  0.000  0.828  0.828  1.0
  Cu  Cu3  1  0.500  0.828  0.828  1.0
  Cu  Cu4  1  0.500  0.172  0.172  1.0
  Cu  Cu5  1  0.000  0.172  0.172  1.0
  Br  Br6  1  0.750  0.582  0.839  1.0
  Br  Br7  1  0.750  0.108  0.892  1.0
  Br  Br8  1  0.250  0.418  0.161  1.0
  Br  Br9  1  0.750  0.161  0.418  1.0
  Br  Br10  1  0.250  0.892  0.108  1.0
  Br  Br11  1  0.250  0.839  0.582  1.0
[/CIF]
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The material described by RbCu2Br3 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Cu(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form a mixture of distorted edge and corner-sharing CuBr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Rb(1) and four equivalent Cu(1) atoms. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_RbCu2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   8.183
_cell_length_c   8.183
_cell_angle_alpha   103.360
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.870
_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  0.750  0.700  0.300  1.0
  Rb  Rb1  1  0.250  0.300  0.700  1.0
  Cu  Cu2  1  0.000  0.828  0.828  1.0
  Cu  Cu3  1  0.500  0.828  0.828  1.0
  Cu  Cu4  1  0.500  0.172  0.172  1.0
  Cu  Cu5  1  0.000  0.172  0.172  1.0
  Br  Br6  1  0.750  0.582  0.839  1.0
  Br  Br7  1  0.750  0.108  0.892  1.0
  Br  Br8  1  0.250  0.418  0.161  1.0
  Br  Br9  1  0.750  0.161  0.418  1.0
  Br  Br10  1  0.250  0.892  0.108  1.0
  Br  Br11  1  0.250  0.839  0.582  1.0
[/CIF]
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