The material described by RbTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Tm(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two 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 Tm(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Rb(1) and two equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_RbTmBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.598
_cell_length_b   8.098
_cell_length_c   11.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   685.019
_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  0.029  0.435  0.250  1.0
  Rb  Rb1  1  0.971  0.565  0.750  1.0
  Rb  Rb2  1  0.529  0.065  0.750  1.0
  Rb  Rb3  1  0.471  0.935  0.250  1.0
  Tm  Tm4  1  0.000  0.000  0.000  1.0
  Tm  Tm5  1  0.500  0.500  0.000  1.0
  Tm  Tm6  1  0.000  0.000  0.500  1.0
  Tm  Tm7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.294  0.211  0.034  1.0
  Br  Br9  1  0.706  0.789  0.966  1.0
  Br  Br10  1  0.794  0.289  0.966  1.0
  Br  Br11  1  0.706  0.789  0.534  1.0
  Br  Br12  1  0.206  0.711  0.034  1.0
  Br  Br13  1  0.294  0.211  0.466  1.0
  Br  Br14  1  0.206  0.711  0.466  1.0
  Br  Br15  1  0.794  0.289  0.534  1.0
  Br  Br16  1  0.578  0.511  0.250  1.0
  Br  Br17  1  0.422  0.489  0.750  1.0
  Br  Br18  1  0.078  0.989  0.750  1.0
  Br  Br19  1  0.922  0.011  0.250  1.0
[/CIF]
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The material described by RbTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Tm(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two 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 Tm(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Rb(1) and two equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_RbTmBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.598
_cell_length_b   8.098
_cell_length_c   11.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   685.019
_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  0.029  0.435  0.250  1.0
  Rb  Rb1  1  0.971  0.565  0.750  1.0
  Rb  Rb2  1  0.529  0.065  0.750  1.0
  Rb  Rb3  1  0.471  0.935  0.250  1.0
  Tm  Tm4  1  0.000  0.000  0.000  1.0
  Tm  Tm5  1  0.500  0.500  0.000  1.0
  Tm  Tm6  1  0.000  0.000  0.500  1.0
  Tm  Tm7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.294  0.211  0.034  1.0
  Br  Br9  1  0.706  0.789  0.966  1.0
  Br  Br10  1  0.794  0.289  0.966  1.0
  Br  Br11  1  0.706  0.789  0.534  1.0
  Br  Br12  1  0.206  0.711  0.034  1.0
  Br  Br13  1  0.294  0.211  0.466  1.0
  Br  Br14  1  0.206  0.711  0.466  1.0
  Br  Br15  1  0.794  0.289  0.534  1.0
  Br  Br16  1  0.578  0.511  0.250  1.0
  Br  Br17  1  0.422  0.489  0.750  1.0
  Br  Br18  1  0.078  0.989  0.750  1.0
  Br  Br19  1  0.922  0.011  0.250  1.0
[/CIF]
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