The compound described by La3Si3Cl2 crystallizes in the monoclinic C2/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(2), one Cl(1), and three equivalent Cl(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(2), four equivalent Si(3), and three equivalent Cl(1) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent Si(2), two equivalent Si(3), four equivalent Si(1), and one Cl(2) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(1), four equivalent La(3), one Si(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), one Si(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(3), four equivalent La(2), one Si(2), and one Si(3) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one La(1) and three equivalent La(2) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. In the second Cl site, Cl(2) is bonded to one La(3) and three equivalent La(1) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. is represented by the CIF file [CIF]
data_La3Si3Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.264
_cell_length_b   9.324
_cell_length_c   10.652
_cell_angle_alpha   97.764
_cell_angle_beta   90.000
_cell_angle_gamma   103.218
_symmetry_Int_Tables_number   1
_cell_volume   408.275
_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  0.320  0.640  0.851  1.0
  La  La1  1  0.680  0.360  0.149  1.0
  La  La2  1  0.616  0.232  0.490  1.0
  La  La3  1  0.384  0.768  0.510  1.0
  La  La4  1  0.536  0.072  0.831  1.0
  La  La5  1  0.464  0.928  0.169  1.0
  Si  Si6  1  0.064  0.128  0.051  1.0
  Si  Si7  1  0.936  0.872  0.949  1.0
  Si  Si8  1  0.912  0.824  0.723  1.0
  Si  Si9  1  0.088  0.176  0.277  1.0
  Si  Si10  1  0.018  0.037  0.611  1.0
  Si  Si11  1  0.982  0.963  0.389  1.0
  Cl  Cl12  1  0.773  0.547  0.392  1.0
  Cl  Cl13  1  0.227  0.453  0.608  1.0
  Cl  Cl14  1  0.703  0.407  0.874  1.0
  Cl  Cl15  1  0.297  0.593  0.126  1.0
[/CIF]
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The compound described by La3Si3Cl2 crystallizes in the monoclinic C2/m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(2), one Cl(1), and three equivalent Cl(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(2), four equivalent Si(3), and three equivalent Cl(1) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to two equivalent Si(2), two equivalent Si(3), four equivalent Si(1), and one Cl(2) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(1), four equivalent La(3), one Si(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), one Si(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(3), four equivalent La(2), one Si(2), and one Si(3) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one La(1) and three equivalent La(2) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. In the second Cl site, Cl(2) is bonded to one La(3) and three equivalent La(1) atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. is represented by the CIF file [CIF]
data_La3Si3Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.264
_cell_length_b   9.324
_cell_length_c   10.652
_cell_angle_alpha   97.764
_cell_angle_beta   90.000
_cell_angle_gamma   103.218
_symmetry_Int_Tables_number   1
_cell_volume   408.275
_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  0.320  0.640  0.851  1.0
  La  La1  1  0.680  0.360  0.149  1.0
  La  La2  1  0.616  0.232  0.490  1.0
  La  La3  1  0.384  0.768  0.510  1.0
  La  La4  1  0.536  0.072  0.831  1.0
  La  La5  1  0.464  0.928  0.169  1.0
  Si  Si6  1  0.064  0.128  0.051  1.0
  Si  Si7  1  0.936  0.872  0.949  1.0
  Si  Si8  1  0.912  0.824  0.723  1.0
  Si  Si9  1  0.088  0.176  0.277  1.0
  Si  Si10  1  0.018  0.037  0.611  1.0
  Si  Si11  1  0.982  0.963  0.389  1.0
  Cl  Cl12  1  0.773  0.547  0.392  1.0
  Cl  Cl13  1  0.227  0.453  0.608  1.0
  Cl  Cl14  1  0.703  0.407  0.874  1.0
  Cl  Cl15  1  0.297  0.593  0.126  1.0
[/CIF]
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