The crystal structure described by Li8CaSn7 crystallizes in the orthorhombic Cmcm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to two equivalent Li(5), one Ca(1), one Sn(2), and four equivalent Sn(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Ca(1), one Sn(1), two equivalent Sn(4), and three equivalent Sn(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent Li(5), one Sn(1), two equivalent Sn(2), and two equivalent Sn(5) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Li(5), one Ca(1), one Sn(2), two equivalent Sn(3), and two equivalent Sn(5) atoms. In the fifth Li site, Li(5) is bonded to two equivalent Li(1), two equivalent Li(4), four equivalent Li(3), and four equivalent Sn(5) atoms to form a mixture of face and corner-sharing LiLi8Sn4 cuboctahedra. Ca(1) is bonded in a 15-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(4), two equivalent Sn(4), four equivalent Sn(3), and four equivalent Sn(5) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Li(4), four equivalent Li(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to two equivalent Li(4), three equivalent Li(2), two equivalent Ca(1), and one Sn(5) atom. In the fourth Sn site, Sn(4) is bonded in a 4-coordinate geometry to four equivalent Li(2) and two equivalent Ca(1) atoms. In the fifth Sn site, Sn(5) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), two equivalent Li(5), two equivalent Ca(1), one Sn(3), and one Sn(5) atom. is represented by the CIF card [CIF]
data_Li8CaSn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.643
_cell_length_b   13.643
_cell_length_c   11.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   160.515
_symmetry_Int_Tables_number   1
_cell_volume   717.864
_cell_formula_units_Z   2
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
  Li  Li0  1  0.976  0.024  0.250  1.0
  Li  Li1  1  0.024  0.976  0.750  1.0
  Li  Li2  1  0.759  0.241  0.095  1.0
  Li  Li3  1  0.241  0.759  0.905  1.0
  Li  Li4  1  0.241  0.759  0.595  1.0
  Li  Li5  1  0.759  0.241  0.405  1.0
  Li  Li6  1  0.545  0.455  0.124  1.0
  Li  Li7  1  0.455  0.545  0.876  1.0
  Li  Li8  1  0.455  0.545  0.624  1.0
  Li  Li9  1  0.545  0.455  0.376  1.0
  Li  Li10  1  0.888  0.112  0.519  1.0
  Li  Li11  1  0.112  0.888  0.481  1.0
  Li  Li12  1  0.112  0.888  0.019  1.0
  Li  Li13  1  0.888  0.112  0.981  1.0
  Li  Li14  1  0.000  0.000  0.000  1.0
  Li  Li15  1  0.000  0.000  0.500  1.0
  Ca  Ca16  1  0.858  0.142  0.250  1.0
  Ca  Ca17  1  0.142  0.858  0.750  1.0
  Sn  Sn18  1  0.655  0.345  0.250  1.0
  Sn  Sn19  1  0.345  0.655  0.750  1.0
  Sn  Sn20  1  0.079  0.921  0.250  1.0
  Sn  Sn21  1  0.921  0.079  0.750  1.0
  Sn  Sn22  1  0.671  0.329  0.547  1.0
  Sn  Sn23  1  0.329  0.671  0.453  1.0
  Sn  Sn24  1  0.329  0.671  0.047  1.0
  Sn  Sn25  1  0.671  0.329  0.953  1.0
  Sn  Sn26  1  0.262  0.738  0.250  1.0
  Sn  Sn27  1  0.738  0.262  0.750  1.0
  Sn  Sn28  1  0.434  0.566  0.122  1.0
  Sn  Sn29  1  0.566  0.434  0.878  1.0
  Sn  Sn30  1  0.566  0.434  0.622  1.0
  Sn  Sn31  1  0.434  0.566  0.378  1.0
[/CIF]
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The crystal structure described by Li8CaSn7 crystallizes in the orthorhombic Cmcm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to two equivalent Li(5), one Ca(1), one Sn(2), and four equivalent Sn(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Ca(1), one Sn(1), two equivalent Sn(4), and three equivalent Sn(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent Li(5), one Sn(1), two equivalent Sn(2), and two equivalent Sn(5) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Li(5), one Ca(1), one Sn(2), two equivalent Sn(3), and two equivalent Sn(5) atoms. In the fifth Li site, Li(5) is bonded to two equivalent Li(1), two equivalent Li(4), four equivalent Li(3), and four equivalent Sn(5) atoms to form a mixture of face and corner-sharing LiLi8Sn4 cuboctahedra. Ca(1) is bonded in a 15-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(4), two equivalent Sn(4), four equivalent Sn(3), and four equivalent Sn(5) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Li(4), four equivalent Li(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to two equivalent Li(4), three equivalent Li(2), two equivalent Ca(1), and one Sn(5) atom. In the fourth Sn site, Sn(4) is bonded in a 4-coordinate geometry to four equivalent Li(2) and two equivalent Ca(1) atoms. In the fifth Sn site, Sn(5) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), two equivalent Li(5), two equivalent Ca(1), one Sn(3), and one Sn(5) atom. is represented by the CIF card [CIF]
data_Li8CaSn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.643
_cell_length_b   13.643
_cell_length_c   11.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   160.515
_symmetry_Int_Tables_number   1
_cell_volume   717.864
_cell_formula_units_Z   2
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
  Li  Li0  1  0.976  0.024  0.250  1.0
  Li  Li1  1  0.024  0.976  0.750  1.0
  Li  Li2  1  0.759  0.241  0.095  1.0
  Li  Li3  1  0.241  0.759  0.905  1.0
  Li  Li4  1  0.241  0.759  0.595  1.0
  Li  Li5  1  0.759  0.241  0.405  1.0
  Li  Li6  1  0.545  0.455  0.124  1.0
  Li  Li7  1  0.455  0.545  0.876  1.0
  Li  Li8  1  0.455  0.545  0.624  1.0
  Li  Li9  1  0.545  0.455  0.376  1.0
  Li  Li10  1  0.888  0.112  0.519  1.0
  Li  Li11  1  0.112  0.888  0.481  1.0
  Li  Li12  1  0.112  0.888  0.019  1.0
  Li  Li13  1  0.888  0.112  0.981  1.0
  Li  Li14  1  0.000  0.000  0.000  1.0
  Li  Li15  1  0.000  0.000  0.500  1.0
  Ca  Ca16  1  0.858  0.142  0.250  1.0
  Ca  Ca17  1  0.142  0.858  0.750  1.0
  Sn  Sn18  1  0.655  0.345  0.250  1.0
  Sn  Sn19  1  0.345  0.655  0.750  1.0
  Sn  Sn20  1  0.079  0.921  0.250  1.0
  Sn  Sn21  1  0.921  0.079  0.750  1.0
  Sn  Sn22  1  0.671  0.329  0.547  1.0
  Sn  Sn23  1  0.329  0.671  0.453  1.0
  Sn  Sn24  1  0.329  0.671  0.047  1.0
  Sn  Sn25  1  0.671  0.329  0.953  1.0
  Sn  Sn26  1  0.262  0.738  0.250  1.0
  Sn  Sn27  1  0.738  0.262  0.750  1.0
  Sn  Sn28  1  0.434  0.566  0.122  1.0
  Sn  Sn29  1  0.566  0.434  0.878  1.0
  Sn  Sn30  1  0.566  0.434  0.622  1.0
  Sn  Sn31  1  0.434  0.566  0.378  1.0
[/CIF]
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