The material structure described by TmPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to twelve equivalent Pd(1) atoms to form TmPd12 cuboctahedra that share corners with twelve equivalent Tm(1)Pd12 cuboctahedra, faces with six equivalent Tm(1)Pd12 cuboctahedra, and faces with eight equivalent B(1)Pd6 octahedra. Pd(1) is bonded to four equivalent Tm(1) and two equivalent B(1) atoms to form a mixture of distorted face, corner, and edge-sharing PdTm4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. B(1) is bonded to six equivalent Pd(1) atoms to form BPd6 octahedra that share corners with six equivalent B(1)Pd6 octahedra and faces with eight equivalent Tm(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TmBPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.297
_cell_length_b   4.297
_cell_length_c   4.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.349
_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
  Tm  Tm0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.500  0.500  0.500  1.0
  Pd  Pd2  1  0.500  0.000  0.500  1.0
  Pd  Pd3  1  0.000  0.500  0.500  1.0
  Pd  Pd4  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by TmPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to twelve equivalent Pd(1) atoms to form TmPd12 cuboctahedra that share corners with twelve equivalent Tm(1)Pd12 cuboctahedra, faces with six equivalent Tm(1)Pd12 cuboctahedra, and faces with eight equivalent B(1)Pd6 octahedra. Pd(1) is bonded to four equivalent Tm(1) and two equivalent B(1) atoms to form a mixture of distorted face, corner, and edge-sharing PdTm4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. B(1) is bonded to six equivalent Pd(1) atoms to form BPd6 octahedra that share corners with six equivalent B(1)Pd6 octahedra and faces with eight equivalent Tm(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TmBPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.297
_cell_length_b   4.297
_cell_length_c   4.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.349
_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
  Tm  Tm0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.500  0.500  0.500  1.0
  Pd  Pd2  1  0.500  0.000  0.500  1.0
  Pd  Pd3  1  0.000  0.500  0.500  1.0
  Pd  Pd4  1  0.500  0.500  0.000  1.0
[/CIF]
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