The compound described by RbCaBr3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Ca(1) is bonded to one Br(3), two equivalent Br(1), and three equivalent Br(2) atoms to form edge-sharing CaBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one Rb(1) and three equivalent Ca(1) atoms. In the third Br site, Br(3) is bonded to four equivalent Rb(1) and one Ca(1) atom to form a mixture of distorted edge and corner-sharing BrRb4Ca square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.378
_cell_length_b   9.693
_cell_length_c   16.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   682.950
_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  0.250  0.571  0.678  1.0
  Rb  Rb1  1  0.750  0.429  0.322  1.0
  Rb  Rb2  1  0.250  0.071  0.822  1.0
  Rb  Rb3  1  0.750  0.929  0.178  1.0
  Ca  Ca4  1  0.750  0.670  0.945  1.0
  Ca  Ca5  1  0.250  0.330  0.055  1.0
  Ca  Ca6  1  0.750  0.170  0.555  1.0
  Ca  Ca7  1  0.250  0.830  0.445  1.0
  Br  Br8  1  0.250  0.835  0.010  1.0
  Br  Br9  1  0.750  0.165  0.990  1.0
  Br  Br10  1  0.250  0.335  0.490  1.0
  Br  Br11  1  0.750  0.665  0.510  1.0
  Br  Br12  1  0.750  0.519  0.103  1.0
  Br  Br13  1  0.250  0.481  0.897  1.0
  Br  Br14  1  0.750  0.019  0.397  1.0
  Br  Br15  1  0.250  0.981  0.603  1.0
  Br  Br16  1  0.750  0.792  0.786  1.0
  Br  Br17  1  0.250  0.208  0.214  1.0
  Br  Br18  1  0.750  0.292  0.714  1.0
  Br  Br19  1  0.250  0.708  0.286  1.0
[/CIF]
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The compound described by RbCaBr3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Ca(1) is bonded to one Br(3), two equivalent Br(1), and three equivalent Br(2) atoms to form edge-sharing CaBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one Rb(1) and three equivalent Ca(1) atoms. In the third Br site, Br(3) is bonded to four equivalent Rb(1) and one Ca(1) atom to form a mixture of distorted edge and corner-sharing BrRb4Ca square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.378
_cell_length_b   9.693
_cell_length_c   16.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   682.950
_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  0.250  0.571  0.678  1.0
  Rb  Rb1  1  0.750  0.429  0.322  1.0
  Rb  Rb2  1  0.250  0.071  0.822  1.0
  Rb  Rb3  1  0.750  0.929  0.178  1.0
  Ca  Ca4  1  0.750  0.670  0.945  1.0
  Ca  Ca5  1  0.250  0.330  0.055  1.0
  Ca  Ca6  1  0.750  0.170  0.555  1.0
  Ca  Ca7  1  0.250  0.830  0.445  1.0
  Br  Br8  1  0.250  0.835  0.010  1.0
  Br  Br9  1  0.750  0.165  0.990  1.0
  Br  Br10  1  0.250  0.335  0.490  1.0
  Br  Br11  1  0.750  0.665  0.510  1.0
  Br  Br12  1  0.750  0.519  0.103  1.0
  Br  Br13  1  0.250  0.481  0.897  1.0
  Br  Br14  1  0.750  0.019  0.397  1.0
  Br  Br15  1  0.250  0.981  0.603  1.0
  Br  Br16  1  0.750  0.792  0.786  1.0
  Br  Br17  1  0.250  0.208  0.214  1.0
  Br  Br18  1  0.750  0.292  0.714  1.0
  Br  Br19  1  0.250  0.708  0.286  1.0
[/CIF]
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