The material described by NaLi5Sn4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to one Li(3), three equivalent Li(1), three equivalent Li(4), and three equivalent Sn(1) atoms. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), one Li(2), one Sn(1), and three equivalent Sn(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(1) and three equivalent Sn(3) atoms. In the third Li site, Li(3) is bonded to one Na(1), one Sn(2), and three equivalent Sn(4) atoms to form distorted corner-sharing LiNaSn4 tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted body-centered cubic geometry to three equivalent Na(1), one Li(5), one Sn(4), and three equivalent Sn(1) atoms. In the fifth Li site, Li(5) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Sn(1), and three equivalent Sn(2) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), one Li(1), three equivalent Li(4), three equivalent Li(5), and one Sn(2) atom. In the second Sn site, Sn(2) is bonded in a distorted body-centered cubic geometry to one Li(3), three equivalent Li(5), one Sn(1), and three equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li(2), one Sn(4), and three equivalent Sn(2) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(1), three equivalent Li(3), and one Sn(3) atom. is represented by the CIF file [CIF]
data_NaLi5Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.944
_cell_length_b   10.944
_cell_length_c   10.944
_cell_angle_alpha   26.229
_cell_angle_beta   26.229
_cell_angle_gamma   26.229
_symmetry_Int_Tables_number   1
_cell_volume   225.633
_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
  Na  Na0  1  0.484  0.484  0.484  1.0
  Li  Li1  1  0.861  0.861  0.861  1.0
  Li  Li2  1  0.947  0.947  0.947  1.0
  Li  Li3  1  0.584  0.584  0.584  1.0
  Li  Li4  1  0.137  0.137  0.137  1.0
  Li  Li5  1  0.054  0.054  0.054  1.0
  Sn  Sn6  1  0.771  0.771  0.771  1.0
  Sn  Sn7  1  0.682  0.682  0.682  1.0
  Sn  Sn8  1  0.317  0.317  0.317  1.0
  Sn  Sn9  1  0.225  0.225  0.225  1.0
[/CIF]
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The material described by NaLi5Sn4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to one Li(3), three equivalent Li(1), three equivalent Li(4), and three equivalent Sn(1) atoms. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), one Li(2), one Sn(1), and three equivalent Sn(4) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(1) and three equivalent Sn(3) atoms. In the third Li site, Li(3) is bonded to one Na(1), one Sn(2), and three equivalent Sn(4) atoms to form distorted corner-sharing LiNaSn4 tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted body-centered cubic geometry to three equivalent Na(1), one Li(5), one Sn(4), and three equivalent Sn(1) atoms. In the fifth Li site, Li(5) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Sn(1), and three equivalent Sn(2) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), one Li(1), three equivalent Li(4), three equivalent Li(5), and one Sn(2) atom. In the second Sn site, Sn(2) is bonded in a distorted body-centered cubic geometry to one Li(3), three equivalent Li(5), one Sn(1), and three equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li(2), one Sn(4), and three equivalent Sn(2) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(1), three equivalent Li(3), and one Sn(3) atom. is represented by the CIF file [CIF]
data_NaLi5Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.944
_cell_length_b   10.944
_cell_length_c   10.944
_cell_angle_alpha   26.229
_cell_angle_beta   26.229
_cell_angle_gamma   26.229
_symmetry_Int_Tables_number   1
_cell_volume   225.633
_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
  Na  Na0  1  0.484  0.484  0.484  1.0
  Li  Li1  1  0.861  0.861  0.861  1.0
  Li  Li2  1  0.947  0.947  0.947  1.0
  Li  Li3  1  0.584  0.584  0.584  1.0
  Li  Li4  1  0.137  0.137  0.137  1.0
  Li  Li5  1  0.054  0.054  0.054  1.0
  Sn  Sn6  1  0.771  0.771  0.771  1.0
  Sn  Sn7  1  0.682  0.682  0.682  1.0
  Sn  Sn8  1  0.317  0.317  0.317  1.0
  Sn  Sn9  1  0.225  0.225  0.225  1.0
[/CIF]
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