The material described by ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded to six equivalent Th(1) and six equivalent Er(2) atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent Th(1)Er6Th6 cuboctahedra, corners with twelve equivalent Er(1)Er12 cuboctahedra, edges with six equivalent Th(1)Er6Th6 cuboctahedra, edges with twelve equivalent Er(2)Er9Th3 cuboctahedra, faces with two equivalent Er(1)Er12 cuboctahedra, faces with six equivalent Th(1)Er6Th6 cuboctahedra, and faces with twelve equivalent Er(2)Er9Th3 cuboctahedra. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to six equivalent Er(1) and six equivalent Er(2) atoms to form ErEr12 cuboctahedra that share corners with six equivalent Er(1)Er12 cuboctahedra, corners with twelve equivalent Th(1)Er6Th6 cuboctahedra, edges with six equivalent Er(1)Er12 cuboctahedra, edges with twelve equivalent Er(2)Er9Th3 cuboctahedra, faces with two equivalent Th(1)Er6Th6 cuboctahedra, faces with six equivalent Er(1)Er12 cuboctahedra, and faces with twelve equivalent Er(2)Er9Th3 cuboctahedra. In the second Er site, Er(2) is bonded to three equivalent Th(1), three equivalent Er(1), and six equivalent Er(2) atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent Er(2)Er9Th3 cuboctahedra, edges with six equivalent Th(1)Er6Th6 cuboctahedra, edges with six equivalent Er(1)Er12 cuboctahedra, edges with six equivalent Er(2)Er9Th3 cuboctahedra, faces with six equivalent Th(1)Er6Th6 cuboctahedra, faces with six equivalent Er(1)Er12 cuboctahedra, and faces with eight equivalent Er(2)Er9Th3 cuboctahedra. is represented by the CIF file [CIF]
data_Er3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.576
_cell_length_b   3.576
_cell_length_c   11.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   125.592
_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
  Er  Er0  1  0.333  0.667  0.000  1.0
  Er  Er1  1  0.000  0.000  0.753  1.0
  Er  Er2  1  0.000  0.000  0.247  1.0
  Th  Th3  1  0.333  0.667  0.500  1.0
[/CIF]
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The material described by ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded to six equivalent Th(1) and six equivalent Er(2) atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent Th(1)Er6Th6 cuboctahedra, corners with twelve equivalent Er(1)Er12 cuboctahedra, edges with six equivalent Th(1)Er6Th6 cuboctahedra, edges with twelve equivalent Er(2)Er9Th3 cuboctahedra, faces with two equivalent Er(1)Er12 cuboctahedra, faces with six equivalent Th(1)Er6Th6 cuboctahedra, and faces with twelve equivalent Er(2)Er9Th3 cuboctahedra. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to six equivalent Er(1) and six equivalent Er(2) atoms to form ErEr12 cuboctahedra that share corners with six equivalent Er(1)Er12 cuboctahedra, corners with twelve equivalent Th(1)Er6Th6 cuboctahedra, edges with six equivalent Er(1)Er12 cuboctahedra, edges with twelve equivalent Er(2)Er9Th3 cuboctahedra, faces with two equivalent Th(1)Er6Th6 cuboctahedra, faces with six equivalent Er(1)Er12 cuboctahedra, and faces with twelve equivalent Er(2)Er9Th3 cuboctahedra. In the second Er site, Er(2) is bonded to three equivalent Th(1), three equivalent Er(1), and six equivalent Er(2) atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent Er(2)Er9Th3 cuboctahedra, edges with six equivalent Th(1)Er6Th6 cuboctahedra, edges with six equivalent Er(1)Er12 cuboctahedra, edges with six equivalent Er(2)Er9Th3 cuboctahedra, faces with six equivalent Th(1)Er6Th6 cuboctahedra, faces with six equivalent Er(1)Er12 cuboctahedra, and faces with eight equivalent Er(2)Er9Th3 cuboctahedra. is represented by the CIF file [CIF]
data_Er3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.576
_cell_length_b   3.576
_cell_length_c   11.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   125.592
_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
  Er  Er0  1  0.333  0.667  0.000  1.0
  Er  Er1  1  0.000  0.000  0.753  1.0
  Er  Er2  1  0.000  0.000  0.247  1.0
  Th  Th3  1  0.333  0.667  0.500  1.0
[/CIF]
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