The material described by Li2In2SiSe6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form LiSe4 trigonal pyramids that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second Li site, Li(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(6) atom to form LiSe4 tetrahedra that share corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(5) atom to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. Si(1) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form SiSe4 tetrahedra that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 tetrahedra. In the second Se site, Se(2) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 trigonal pyramids. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(1), and one Si(1) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one In(2), and one Si(1) atom. In the fifth Se site, Se(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one In(1), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2In2SiSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   12.804
_cell_angle_alpha   73.128
_cell_angle_beta   73.128
_cell_angle_gamma   60.692
_symmetry_Int_Tables_number   1
_cell_volume   584.608
_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  0.979  0.602  0.158  1.0
  Li  Li1  1  0.602  0.979  0.658  1.0
  Li  Li2  1  0.400  0.600  0.500  1.0
  Li  Li3  1  0.600  0.400  1.000  1.0
  In  In4  1  0.073  0.885  0.811  1.0
  In  In5  1  0.885  0.073  0.311  1.0
  In  In6  1  0.090  0.223  0.508  1.0
  In  In7  1  0.223  0.090  0.008  1.0
  Si  Si8  1  0.995  0.456  0.752  1.0
  Si  Si9  1  0.456  0.995  0.252  1.0
  Se  Se10  1  0.228  0.740  0.995  1.0
  Se  Se11  1  0.740  0.228  0.495  1.0
  Se  Se12  1  0.872  0.336  0.121  1.0
  Se  Se13  1  0.336  0.872  0.621  1.0
  Se  Se14  1  0.790  0.285  0.803  1.0
  Se  Se15  1  0.285  0.790  0.303  1.0
  Se  Se16  1  0.314  0.277  0.803  1.0
  Se  Se17  1  0.277  0.314  0.303  1.0
  Se  Se18  1  0.793  0.750  0.832  1.0
  Se  Se19  1  0.750  0.793  0.332  1.0
  Se  Se20  1  0.038  0.563  0.564  1.0
  Se  Se21  1  0.563  0.038  0.064  1.0
[/CIF]
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The material described by Li2In2SiSe6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form LiSe4 trigonal pyramids that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second Li site, Li(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(6) atom to form LiSe4 tetrahedra that share corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(5) atom to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. Si(1) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form SiSe4 tetrahedra that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 tetrahedra. In the second Se site, Se(2) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 trigonal pyramids. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(1), and one Si(1) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one In(2), and one Si(1) atom. In the fifth Se site, Se(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one In(1), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2In2SiSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   12.804
_cell_angle_alpha   73.128
_cell_angle_beta   73.128
_cell_angle_gamma   60.692
_symmetry_Int_Tables_number   1
_cell_volume   584.608
_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  0.979  0.602  0.158  1.0
  Li  Li1  1  0.602  0.979  0.658  1.0
  Li  Li2  1  0.400  0.600  0.500  1.0
  Li  Li3  1  0.600  0.400  1.000  1.0
  In  In4  1  0.073  0.885  0.811  1.0
  In  In5  1  0.885  0.073  0.311  1.0
  In  In6  1  0.090  0.223  0.508  1.0
  In  In7  1  0.223  0.090  0.008  1.0
  Si  Si8  1  0.995  0.456  0.752  1.0
  Si  Si9  1  0.456  0.995  0.252  1.0
  Se  Se10  1  0.228  0.740  0.995  1.0
  Se  Se11  1  0.740  0.228  0.495  1.0
  Se  Se12  1  0.872  0.336  0.121  1.0
  Se  Se13  1  0.336  0.872  0.621  1.0
  Se  Se14  1  0.790  0.285  0.803  1.0
  Se  Se15  1  0.285  0.790  0.303  1.0
  Se  Se16  1  0.314  0.277  0.803  1.0
  Se  Se17  1  0.277  0.314  0.303  1.0
  Se  Se18  1  0.793  0.750  0.832  1.0
  Se  Se19  1  0.750  0.793  0.332  1.0
  Se  Se20  1  0.038  0.563  0.564  1.0
  Se  Se21  1  0.563  0.038  0.064  1.0
[/CIF]
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