The material structure described by BaLaI5 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one I(1), one I(2), one I(4), one I(6), two equivalent I(3), two equivalent I(7), and two equivalent I(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one I(10), one I(5), one I(7), one I(9), two equivalent I(2), two equivalent I(4), and two equivalent I(8) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one I(1), one I(10), one I(2), one I(4), one I(5), one I(6), and two equivalent I(8) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one I(1), one I(10), one I(5), one I(6), one I(7), one I(9), and two equivalent I(3) atoms. There are ten inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one La(1), and one La(2) atom. In the second I site, I(2) is bonded to one Ba(1), two equivalent Ba(2), and one La(1) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the third I site, I(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent La(2) atoms. In the fourth I site, I(4) is bonded to one Ba(1), two equivalent Ba(2), and one La(1) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one La(1), and one La(2) atom. In the sixth I site, I(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one La(1), and one La(2) atom. In the seventh I site, I(7) is bonded to one Ba(2), two equivalent Ba(1), and one La(2) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the eighth I site, I(8) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent La(1) atoms. In the ninth I site, I(9) is bonded to one Ba(2), two equivalent Ba(1), and one La(2) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the tenth I site, I(10) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one La(1), and one La(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.461
_cell_length_b   8.013
_cell_length_c   11.659
_cell_angle_alpha   89.068
_cell_angle_beta   105.842
_cell_angle_gamma   93.922
_symmetry_Int_Tables_number   1
_cell_volume   579.356
_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
  Ba  Ba0  1  0.671  0.246  0.349  1.0
  Ba  Ba1  1  0.333  0.745  0.652  1.0
  La  La2  1  0.922  0.251  0.844  1.0
  La  La3  1  0.079  0.752  0.157  1.0
  I  I4  1  0.282  0.105  0.070  1.0
  I  I5  1  0.815  0.994  0.616  1.0
  I  I6  1  0.629  0.757  0.261  1.0
  I  I7  1  0.806  0.507  0.615  1.0
  I  I8  1  0.213  0.603  0.930  1.0
  I  I9  1  0.785  0.402  0.070  1.0
  I  I10  1  0.194  0.493  0.383  1.0
  I  I11  1  0.373  0.253  0.739  1.0
  I  I12  1  0.191  0.005  0.388  1.0
  I  I13  1  0.719  0.899  0.930  1.0
[/CIF]
.
The material structure described by BaLaI5 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one I(1), one I(2), one I(4), one I(6), two equivalent I(3), two equivalent I(7), and two equivalent I(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one I(10), one I(5), one I(7), one I(9), two equivalent I(2), two equivalent I(4), and two equivalent I(8) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one I(1), one I(10), one I(2), one I(4), one I(5), one I(6), and two equivalent I(8) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one I(1), one I(10), one I(5), one I(6), one I(7), one I(9), and two equivalent I(3) atoms. There are ten inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one La(1), and one La(2) atom. In the second I site, I(2) is bonded to one Ba(1), two equivalent Ba(2), and one La(1) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the third I site, I(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent La(2) atoms. In the fourth I site, I(4) is bonded to one Ba(1), two equivalent Ba(2), and one La(1) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one La(1), and one La(2) atom. In the sixth I site, I(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one La(1), and one La(2) atom. In the seventh I site, I(7) is bonded to one Ba(2), two equivalent Ba(1), and one La(2) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the eighth I site, I(8) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent La(1) atoms. In the ninth I site, I(9) is bonded to one Ba(2), two equivalent Ba(1), and one La(2) atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the tenth I site, I(10) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one La(1), and one La(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.461
_cell_length_b   8.013
_cell_length_c   11.659
_cell_angle_alpha   89.068
_cell_angle_beta   105.842
_cell_angle_gamma   93.922
_symmetry_Int_Tables_number   1
_cell_volume   579.356
_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
  Ba  Ba0  1  0.671  0.246  0.349  1.0
  Ba  Ba1  1  0.333  0.745  0.652  1.0
  La  La2  1  0.922  0.251  0.844  1.0
  La  La3  1  0.079  0.752  0.157  1.0
  I  I4  1  0.282  0.105  0.070  1.0
  I  I5  1  0.815  0.994  0.616  1.0
  I  I6  1  0.629  0.757  0.261  1.0
  I  I7  1  0.806  0.507  0.615  1.0
  I  I8  1  0.213  0.603  0.930  1.0
  I  I9  1  0.785  0.402  0.070  1.0
  I  I10  1  0.194  0.493  0.383  1.0
  I  I11  1  0.373  0.253  0.739  1.0
  I  I12  1  0.191  0.005  0.388  1.0
  I  I13  1  0.719  0.899  0.930  1.0
[/CIF]
.