The material described by Mg5SmSb4 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Sb(1) and three equivalent Sb(2) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sm(1)Sb6 octahedra, corners with six equivalent Mg(1)Sb4 tetrahedra, edges with three equivalent Mg(2)Sb6 octahedra, and edges with three equivalent Mg(3)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-56°. In the second Mg site, Mg(2) is bonded to six equivalent Sb(2) atoms to form MgSb6 octahedra that share corners with six equivalent Mg(1)Sb4 tetrahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with six equivalent Mg(2)Sb6 octahedra, and edges with six equivalent Mg(1)Sb4 tetrahedra. In the third Mg site, Mg(3) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sm(1)Sb6 octahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with three equivalent Sm(1)Sb6 octahedra, and edges with three equivalent Mg(1)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-59°. Sm(1) is bonded to six equivalent Sb(1) atoms to form SmSb6 octahedra that share corners with six equivalent Mg(1)Sb4 tetrahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with six equivalent Sm(1)Sb6 octahedra, and edges with six equivalent Mg(3)Sb4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Mg(1), three equivalent Mg(3), and three equivalent Sm(1) atoms to form a mixture of distorted edge and corner-sharing SbSm3Mg4 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Mg(3), three equivalent Mg(1), and three equivalent Mg(2) atoms. is represented by the CIF card [CIF]
data_SmMg5Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.627
_cell_length_b   4.627
_cell_length_c   14.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.897
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.333  0.667  0.328  1.0
  Mg  Mg2  1  0.667  0.333  0.672  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.810  1.0
  Mg  Mg5  1  0.667  0.333  0.190  1.0
  Sb  Sb6  1  0.333  0.667  0.125  1.0
  Sb  Sb7  1  0.667  0.333  0.875  1.0
  Sb  Sb8  1  0.333  0.667  0.611  1.0
  Sb  Sb9  1  0.667  0.333  0.389  1.0
[/CIF]
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The material described by Mg5SmSb4 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Sb(1) and three equivalent Sb(2) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sm(1)Sb6 octahedra, corners with six equivalent Mg(1)Sb4 tetrahedra, edges with three equivalent Mg(2)Sb6 octahedra, and edges with three equivalent Mg(3)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-56°. In the second Mg site, Mg(2) is bonded to six equivalent Sb(2) atoms to form MgSb6 octahedra that share corners with six equivalent Mg(1)Sb4 tetrahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with six equivalent Mg(2)Sb6 octahedra, and edges with six equivalent Mg(1)Sb4 tetrahedra. In the third Mg site, Mg(3) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sm(1)Sb6 octahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with three equivalent Sm(1)Sb6 octahedra, and edges with three equivalent Mg(1)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-59°. Sm(1) is bonded to six equivalent Sb(1) atoms to form SmSb6 octahedra that share corners with six equivalent Mg(1)Sb4 tetrahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with six equivalent Sm(1)Sb6 octahedra, and edges with six equivalent Mg(3)Sb4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Mg(1), three equivalent Mg(3), and three equivalent Sm(1) atoms to form a mixture of distorted edge and corner-sharing SbSm3Mg4 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Mg(3), three equivalent Mg(1), and three equivalent Mg(2) atoms. is represented by the CIF card [CIF]
data_SmMg5Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.627
_cell_length_b   4.627
_cell_length_c   14.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.897
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.333  0.667  0.328  1.0
  Mg  Mg2  1  0.667  0.333  0.672  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.810  1.0
  Mg  Mg5  1  0.667  0.333  0.190  1.0
  Sb  Sb6  1  0.333  0.667  0.125  1.0
  Sb  Sb7  1  0.667  0.333  0.875  1.0
  Sb  Sb8  1  0.333  0.667  0.611  1.0
  Sb  Sb9  1  0.667  0.333  0.389  1.0
[/CIF]
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