The compound described by Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to one Pt(5), three equivalent Pt(1), three equivalent Sn(4), and three equivalent Sn(5) atoms. In the second Mg site, Mg(2) is bonded to one Pt(1), three equivalent Pt(2), three equivalent Sn(2), and three equivalent Sn(5) atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. In the third Mg site, Mg(3) is bonded to one Pt(2), three equivalent Pt(3), three equivalent Sn(2), and three equivalent Sn(3) atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one Pt(3), three equivalent Pt(4), three equivalent Sn(1), and three equivalent Sn(3) atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent Mg(3)Sn6Pt4 tetrahedra, corners with three equivalent Sn(6)Pt4 tetrahedra, faces with three equivalent Mg(3)Sn6Pt4 tetrahedra, and faces with six equivalent Mg(4)Sn6Pt4 tetrahedra. There are five inequivalent Pt sites. In the first Pt site, Pt(3) is bonded in a body-centered cubic geometry to one Mg(4), three equivalent Mg(3), one Sn(2), and three equivalent Sn(3) atoms. In the second Pt site, Pt(4) is bonded in a body-centered cubic geometry to three equivalent Mg(4), one Sn(3), one Sn(6), and three equivalent Sn(1) atoms. In the third Pt site, Pt(5) is bonded in a body-centered cubic geometry to one Mg(1), one Sn(1), three equivalent Sn(4), and three equivalent Sn(6) atoms. In the fourth Pt site, Pt(1) is bonded in a body-centered cubic geometry to one Mg(2), three equivalent Mg(1), one Sn(4), and three equivalent Sn(5) atoms. In the fifth Pt site, Pt(2) is bonded in a body-centered cubic geometry to one Mg(3), three equivalent Mg(2), one Sn(5), and three equivalent Sn(2) atoms. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to three equivalent Mg(4), one Pt(5), and three equivalent Pt(4) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Mg(2), three equivalent Mg(3), one Pt(3), and three equivalent Pt(2) atoms. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to three equivalent Mg(3), three equivalent Mg(4), one Pt(4), and three equivalent Pt(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Pt(1), and three equivalent Pt(5) atoms. In the fifth Sn site, Sn(5) is bonded in a 10-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), one Pt(2), and three equivalent Pt(1) atoms. In the sixth Sn site, Sn(6) is bonded to one Pt(4) and three equivalent Pt(5) atoms to form SnPt4 tetrahedra that share corners with three equivalent Mg(4)Sn6Pt4 tetrahedra and corners with six equivalent Sn(6)Pt4 tetrahedra. is represented by the CIF card [CIF]
data_Mg4Sn6Pt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.722
_cell_length_b   18.722
_cell_length_c   18.722
_cell_angle_alpha   13.857
_cell_angle_beta   13.857
_cell_angle_gamma   13.857
_symmetry_Int_Tables_number   1
_cell_volume   327.584
_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  0.700  0.700  0.700  1.0
  Mg  Mg1  1  0.100  0.100  0.100  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.899  0.899  0.899  1.0
  Sn  Sn4  1  0.598  0.598  0.598  1.0
  Sn  Sn5  1  0.800  0.800  0.800  1.0
  Sn  Sn6  1  0.200  0.200  0.200  1.0
  Sn  Sn7  1  0.002  0.002  0.002  1.0
  Sn  Sn8  1  0.400  0.400  0.400  1.0
  Sn  Sn9  1  0.300  0.300  0.300  1.0
  Pt  Pt10  1  0.051  0.051  0.051  1.0
  Pt  Pt11  1  0.450  0.450  0.450  1.0
  Pt  Pt12  1  0.850  0.850  0.850  1.0
  Pt  Pt13  1  0.250  0.250  0.250  1.0
  Pt  Pt14  1  0.650  0.650  0.650  1.0
[/CIF]
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The compound described by Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to one Pt(5), three equivalent Pt(1), three equivalent Sn(4), and three equivalent Sn(5) atoms. In the second Mg site, Mg(2) is bonded to one Pt(1), three equivalent Pt(2), three equivalent Sn(2), and three equivalent Sn(5) atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. In the third Mg site, Mg(3) is bonded to one Pt(2), three equivalent Pt(3), three equivalent Sn(2), and three equivalent Sn(3) atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one Pt(3), three equivalent Pt(4), three equivalent Sn(1), and three equivalent Sn(3) atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent Mg(3)Sn6Pt4 tetrahedra, corners with three equivalent Sn(6)Pt4 tetrahedra, faces with three equivalent Mg(3)Sn6Pt4 tetrahedra, and faces with six equivalent Mg(4)Sn6Pt4 tetrahedra. There are five inequivalent Pt sites. In the first Pt site, Pt(3) is bonded in a body-centered cubic geometry to one Mg(4), three equivalent Mg(3), one Sn(2), and three equivalent Sn(3) atoms. In the second Pt site, Pt(4) is bonded in a body-centered cubic geometry to three equivalent Mg(4), one Sn(3), one Sn(6), and three equivalent Sn(1) atoms. In the third Pt site, Pt(5) is bonded in a body-centered cubic geometry to one Mg(1), one Sn(1), three equivalent Sn(4), and three equivalent Sn(6) atoms. In the fourth Pt site, Pt(1) is bonded in a body-centered cubic geometry to one Mg(2), three equivalent Mg(1), one Sn(4), and three equivalent Sn(5) atoms. In the fifth Pt site, Pt(2) is bonded in a body-centered cubic geometry to one Mg(3), three equivalent Mg(2), one Sn(5), and three equivalent Sn(2) atoms. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to three equivalent Mg(4), one Pt(5), and three equivalent Pt(4) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Mg(2), three equivalent Mg(3), one Pt(3), and three equivalent Pt(2) atoms. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to three equivalent Mg(3), three equivalent Mg(4), one Pt(4), and three equivalent Pt(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Pt(1), and three equivalent Pt(5) atoms. In the fifth Sn site, Sn(5) is bonded in a 10-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), one Pt(2), and three equivalent Pt(1) atoms. In the sixth Sn site, Sn(6) is bonded to one Pt(4) and three equivalent Pt(5) atoms to form SnPt4 tetrahedra that share corners with three equivalent Mg(4)Sn6Pt4 tetrahedra and corners with six equivalent Sn(6)Pt4 tetrahedra. is represented by the CIF card [CIF]
data_Mg4Sn6Pt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.722
_cell_length_b   18.722
_cell_length_c   18.722
_cell_angle_alpha   13.857
_cell_angle_beta   13.857
_cell_angle_gamma   13.857
_symmetry_Int_Tables_number   1
_cell_volume   327.584
_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  0.700  0.700  0.700  1.0
  Mg  Mg1  1  0.100  0.100  0.100  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.899  0.899  0.899  1.0
  Sn  Sn4  1  0.598  0.598  0.598  1.0
  Sn  Sn5  1  0.800  0.800  0.800  1.0
  Sn  Sn6  1  0.200  0.200  0.200  1.0
  Sn  Sn7  1  0.002  0.002  0.002  1.0
  Sn  Sn8  1  0.400  0.400  0.400  1.0
  Sn  Sn9  1  0.300  0.300  0.300  1.0
  Pt  Pt10  1  0.051  0.051  0.051  1.0
  Pt  Pt11  1  0.450  0.450  0.450  1.0
  Pt  Pt12  1  0.850  0.850  0.850  1.0
  Pt  Pt13  1  0.250  0.250  0.250  1.0
  Pt  Pt14  1  0.650  0.650  0.650  1.0
[/CIF]
.