The crystal structure described by La4Si4I3 crystallizes in the monoclinic C2/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to one Si(1), two equivalent Si(2), two equivalent Si(4), four equivalent Si(3), and one I(3) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(2), four equivalent Si(1), one I(2), and two equivalent I(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to two equivalent Si(3), two equivalent Si(4), one I(3), and three equivalent I(1) atoms. In the fourth La site, La(4) is bonded to one Si(1), two equivalent Si(2), two equivalent Si(4), one I(1), and two equivalent I(2) atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one La(1), one La(4), four equivalent La(2), one Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(4), one Si(4), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(3), four equivalent La(1), one Si(3), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent La(4), one Si(2), and one Si(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one La(4) and three equivalent La(3) atoms to form a mixture of distorted corner and edge-sharing ILa4 tetrahedra. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one La(2) and two equivalent La(4) atoms. In the third I site, I(3) is bonded to one La(1), one La(3), and two equivalent La(2) atoms to form distorted corner-sharing ILa4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Si4I3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.504
_cell_length_b   12.504
_cell_length_c   12.638
_cell_angle_alpha   82.429
_cell_angle_beta   82.429
_cell_angle_gamma   19.709
_symmetry_Int_Tables_number   1
_cell_volume   660.347
_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
  La  La0  1  0.496  0.496  0.165  1.0
  La  La1  1  0.926  0.926  0.446  1.0
  La  La2  1  0.357  0.357  0.023  1.0
  La  La3  1  0.074  0.074  0.554  1.0
  La  La4  1  0.643  0.643  0.977  1.0
  La  La5  1  0.638  0.638  0.290  1.0
  La  La6  1  0.362  0.362  0.710  1.0
  La  La7  1  0.504  0.504  0.835  1.0
  Si  Si8  1  0.524  0.524  0.409  1.0
  Si  Si9  1  0.043  0.043  0.317  1.0
  Si  Si10  1  0.051  0.051  0.985  1.0
  Si  Si11  1  0.476  0.476  0.591  1.0
  Si  Si12  1  0.904  0.904  0.859  1.0
  Si  Si13  1  0.949  0.949  0.015  1.0
  Si  Si14  1  0.957  0.957  0.683  1.0
  Si  Si15  1  0.096  0.096  0.141  1.0
  I  I16  1  0.243  0.243  0.869  1.0
  I  I17  1  0.757  0.757  0.131  1.0
  I  I18  1  0.800  0.800  0.573  1.0
  I  I19  1  0.368  0.368  0.290  1.0
  I  I20  1  0.200  0.200  0.427  1.0
  I  I21  1  0.632  0.632  0.710  1.0
[/CIF]
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The crystal structure described by La4Si4I3 crystallizes in the monoclinic C2/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to one Si(1), two equivalent Si(2), two equivalent Si(4), four equivalent Si(3), and one I(3) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(2), four equivalent Si(1), one I(2), and two equivalent I(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to two equivalent Si(3), two equivalent Si(4), one I(3), and three equivalent I(1) atoms. In the fourth La site, La(4) is bonded to one Si(1), two equivalent Si(2), two equivalent Si(4), one I(1), and two equivalent I(2) atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one La(1), one La(4), four equivalent La(2), one Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(4), one Si(4), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(3), four equivalent La(1), one Si(3), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent La(4), one Si(2), and one Si(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one La(4) and three equivalent La(3) atoms to form a mixture of distorted corner and edge-sharing ILa4 tetrahedra. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one La(2) and two equivalent La(4) atoms. In the third I site, I(3) is bonded to one La(1), one La(3), and two equivalent La(2) atoms to form distorted corner-sharing ILa4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Si4I3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.504
_cell_length_b   12.504
_cell_length_c   12.638
_cell_angle_alpha   82.429
_cell_angle_beta   82.429
_cell_angle_gamma   19.709
_symmetry_Int_Tables_number   1
_cell_volume   660.347
_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
  La  La0  1  0.496  0.496  0.165  1.0
  La  La1  1  0.926  0.926  0.446  1.0
  La  La2  1  0.357  0.357  0.023  1.0
  La  La3  1  0.074  0.074  0.554  1.0
  La  La4  1  0.643  0.643  0.977  1.0
  La  La5  1  0.638  0.638  0.290  1.0
  La  La6  1  0.362  0.362  0.710  1.0
  La  La7  1  0.504  0.504  0.835  1.0
  Si  Si8  1  0.524  0.524  0.409  1.0
  Si  Si9  1  0.043  0.043  0.317  1.0
  Si  Si10  1  0.051  0.051  0.985  1.0
  Si  Si11  1  0.476  0.476  0.591  1.0
  Si  Si12  1  0.904  0.904  0.859  1.0
  Si  Si13  1  0.949  0.949  0.015  1.0
  Si  Si14  1  0.957  0.957  0.683  1.0
  Si  Si15  1  0.096  0.096  0.141  1.0
  I  I16  1  0.243  0.243  0.869  1.0
  I  I17  1  0.757  0.757  0.131  1.0
  I  I18  1  0.800  0.800  0.573  1.0
  I  I19  1  0.368  0.368  0.290  1.0
  I  I20  1  0.200  0.200  0.427  1.0
  I  I21  1  0.632  0.632  0.710  1.0
[/CIF]
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