The structure described by Mg5MnSb4 crystallizes in the trigonal P3m1 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Sb(1) and three equivalent Sb(4) atoms to form MgSb6 octahedra that share corners with three equivalent Mg(4)Mn3Sb4 tetrahedra, corners with three equivalent Mg(3)Sb4 tetrahedra, corners with three equivalent Mg(5)Sb4 tetrahedra, corners with three equivalent Mn(1)Mg3Sb4 tetrahedra, edges with six equivalent Mg(1)Sb6 octahedra, edges with three equivalent Mg(4)Mn3Sb4 tetrahedra, and edges with three equivalent Mg(3)Sb4 tetrahedra. In the second Mg site, Mg(2) is bonded to three equivalent Sb(2) and three equivalent Sb(3) atoms to form MgSb6 octahedra that share corners with three equivalent Mg(4)Mn3Sb4 tetrahedra, corners with three equivalent Mg(3)Sb4 tetrahedra, corners with three equivalent Mg(5)Sb4 tetrahedra, corners with three equivalent Mn(1)Mg3Sb4 tetrahedra, edges with six equivalent Mg(2)Sb6 octahedra, edges with three equivalent Mg(5)Sb4 tetrahedra, and edges with three equivalent Mn(1)Mg3Sb4 tetrahedra. In the third Mg site, Mg(3) is bonded to one Sb(2) and three equivalent Sb(4) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with three equivalent Mg(1)Sb6 octahedra, and edges with three equivalent Mg(5)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-58°. In the fourth Mg site, Mg(4) is bonded to three equivalent Mn(1), one Sb(3), and three equivalent Sb(1) atoms to form distorted MgMn3Sb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, corners with six equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Mg(1)Sb6 octahedra, edges with three equivalent Mn(1)Mg3Sb4 tetrahedra, edges with six equivalent Mg(4)Mn3Sb4 tetrahedra, and  a faceface with one Sb(3)Mg4Mn3 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 11-58°. In the fifth Mg site, Mg(5) is bonded to one Sb(4) and three equivalent Sb(2) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with six equivalent Mg(5)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 10-58°. Mn(1) is bonded to three equivalent Mg(4), one Sb(1), and three equivalent Sb(3) atoms to form distorted MnMg3Sb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, corners with six equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Mg(2)Sb6 octahedra, edges with three equivalent Mg(4)Mn3Sb4 tetrahedra, edges with six equivalent Mn(1)Mg3Sb4 tetrahedra, and  a faceface with one Sb(1)Mg6Mn pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 11-58°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Mg(1), three equivalent Mg(4), and one Mn(1) atom to form distorted SbMg6Mn pentagonal bipyramids that share corners with three equivalent Sb(4)Mg7 pentagonal bipyramids, corners with three equivalent Mg(4)Mn3Sb4 tetrahedra, corners with six equivalent Mn(1)Mg3Sb4 tetrahedra, edges with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Sb(4)Mg7 pentagonal bipyramids, edges with six equivalent Sb(1)Mg6Mn pentagonal bipyramids, and  a faceface with one Mn(1)Mg3Sb4 tetrahedra. In the second Sb site, Sb(2) is bonded to one Mg(3), three equivalent Mg(2), and three equivalent Mg(5) atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Sb(4)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(2)Mg7 pentagonal bipyramids. In the third Sb site, Sb(3) is bonded to one Mg(4), three equivalent Mg(2), and three equivalent Mn(1) atoms to form distorted SbMg4Mn3 pentagonal bipyramids that share corners with three equivalent Sb(2)Mg7 pentagonal bipyramids, corners with three equivalent Mn(1)Mg3Sb4 tetrahedra, corners with six equivalent Mg(4)Mn3Sb4 tetrahedra, edges with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Sb(2)Mg7 pentagonal bipyramids, edges with six equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, and  a faceface with one Mg(4)Mn3Sb4 tetrahedra. In the fourth Sb site, Sb(4) is bonded to one Mg(5), three equivalent Mg(1), and three equivalent Mg(3) atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Sb(2)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(4)Mg7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Mg5MnSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.568
_cell_length_b   4.568
_cell_length_c   14.504
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   262.108
_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
  Mg  Mg0  1  0.667  0.333  1.000  1.0
  Mg  Mg1  1  0.667  0.333  0.501  1.0
  Mg  Mg2  1  0.000  0.000  0.184  1.0
  Mg  Mg3  1  0.333  0.667  0.813  1.0
  Mg  Mg4  1  0.333  0.667  0.316  1.0
  Mn  Mn5  1  0.000  0.000  0.686  1.0
  Sb  Sb6  1  0.000  0.000  0.884  1.0
  Sb  Sb7  1  0.000  0.000  0.388  1.0
  Sb  Sb8  1  0.333  0.667  0.615  1.0
  Sb  Sb9  1  0.333  0.667  0.112  1.0
[/CIF]
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The structure described by Mg5MnSb4 crystallizes in the trigonal P3m1 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Sb(1) and three equivalent Sb(4) atoms to form MgSb6 octahedra that share corners with three equivalent Mg(4)Mn3Sb4 tetrahedra, corners with three equivalent Mg(3)Sb4 tetrahedra, corners with three equivalent Mg(5)Sb4 tetrahedra, corners with three equivalent Mn(1)Mg3Sb4 tetrahedra, edges with six equivalent Mg(1)Sb6 octahedra, edges with three equivalent Mg(4)Mn3Sb4 tetrahedra, and edges with three equivalent Mg(3)Sb4 tetrahedra. In the second Mg site, Mg(2) is bonded to three equivalent Sb(2) and three equivalent Sb(3) atoms to form MgSb6 octahedra that share corners with three equivalent Mg(4)Mn3Sb4 tetrahedra, corners with three equivalent Mg(3)Sb4 tetrahedra, corners with three equivalent Mg(5)Sb4 tetrahedra, corners with three equivalent Mn(1)Mg3Sb4 tetrahedra, edges with six equivalent Mg(2)Sb6 octahedra, edges with three equivalent Mg(5)Sb4 tetrahedra, and edges with three equivalent Mn(1)Mg3Sb4 tetrahedra. In the third Mg site, Mg(3) is bonded to one Sb(2) and three equivalent Sb(4) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with six equivalent Mg(3)Sb4 tetrahedra, edges with three equivalent Mg(1)Sb6 octahedra, and edges with three equivalent Mg(5)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-58°. In the fourth Mg site, Mg(4) is bonded to three equivalent Mn(1), one Sb(3), and three equivalent Sb(1) atoms to form distorted MgMn3Sb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, corners with six equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Mg(1)Sb6 octahedra, edges with three equivalent Mn(1)Mg3Sb4 tetrahedra, edges with six equivalent Mg(4)Mn3Sb4 tetrahedra, and  a faceface with one Sb(3)Mg4Mn3 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 11-58°. In the fifth Mg site, Mg(5) is bonded to one Sb(4) and three equivalent Sb(2) atoms to form MgSb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with six equivalent Mg(5)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 10-58°. Mn(1) is bonded to three equivalent Mg(4), one Sb(1), and three equivalent Sb(3) atoms to form distorted MnMg3Sb4 tetrahedra that share corners with three equivalent Mg(1)Sb6 octahedra, corners with three equivalent Mg(2)Sb6 octahedra, corners with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, corners with six equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Mg(2)Sb6 octahedra, edges with three equivalent Mg(4)Mn3Sb4 tetrahedra, edges with six equivalent Mn(1)Mg3Sb4 tetrahedra, and  a faceface with one Sb(1)Mg6Mn pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 11-58°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Mg(1), three equivalent Mg(4), and one Mn(1) atom to form distorted SbMg6Mn pentagonal bipyramids that share corners with three equivalent Sb(4)Mg7 pentagonal bipyramids, corners with three equivalent Mg(4)Mn3Sb4 tetrahedra, corners with six equivalent Mn(1)Mg3Sb4 tetrahedra, edges with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Sb(4)Mg7 pentagonal bipyramids, edges with six equivalent Sb(1)Mg6Mn pentagonal bipyramids, and  a faceface with one Mn(1)Mg3Sb4 tetrahedra. In the second Sb site, Sb(2) is bonded to one Mg(3), three equivalent Mg(2), and three equivalent Mg(5) atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, edges with three equivalent Sb(4)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(2)Mg7 pentagonal bipyramids. In the third Sb site, Sb(3) is bonded to one Mg(4), three equivalent Mg(2), and three equivalent Mn(1) atoms to form distorted SbMg4Mn3 pentagonal bipyramids that share corners with three equivalent Sb(2)Mg7 pentagonal bipyramids, corners with three equivalent Mn(1)Mg3Sb4 tetrahedra, corners with six equivalent Mg(4)Mn3Sb4 tetrahedra, edges with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Sb(2)Mg7 pentagonal bipyramids, edges with six equivalent Sb(3)Mg4Mn3 pentagonal bipyramids, and  a faceface with one Mg(4)Mn3Sb4 tetrahedra. In the fourth Sb site, Sb(4) is bonded to one Mg(5), three equivalent Mg(1), and three equivalent Mg(3) atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Sb(1)Mg6Mn pentagonal bipyramids, edges with three equivalent Sb(2)Mg7 pentagonal bipyramids, and edges with six equivalent Sb(4)Mg7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Mg5MnSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.568
_cell_length_b   4.568
_cell_length_c   14.504
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   262.108
_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
  Mg  Mg0  1  0.667  0.333  1.000  1.0
  Mg  Mg1  1  0.667  0.333  0.501  1.0
  Mg  Mg2  1  0.000  0.000  0.184  1.0
  Mg  Mg3  1  0.333  0.667  0.813  1.0
  Mg  Mg4  1  0.333  0.667  0.316  1.0
  Mn  Mn5  1  0.000  0.000  0.686  1.0
  Sb  Sb6  1  0.000  0.000  0.884  1.0
  Sb  Sb7  1  0.000  0.000  0.388  1.0
  Sb  Sb8  1  0.333  0.667  0.615  1.0
  Sb  Sb9  1  0.333  0.667  0.112  1.0
[/CIF]
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