The material described by BaCaI4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one I(1), two equivalent I(2), three equivalent I(3), and three equivalent I(4) atoms. Ca(1) is bonded to one I(3), one I(4), two equivalent I(1), and two equivalent I(2) atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 10-46°. There are four inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Ca(1) atom. In the fourth I site, I(4) is bonded to three equivalent Ba(1) and one Ca(1) atom to form corner-sharing IBa3Ca trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.457
_cell_length_b   11.457
_cell_length_c   8.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.209
_symmetry_Int_Tables_number   1
_cell_volume   557.755
_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  0.837  0.163  0.420  1.0
  Ba  Ba1  1  0.163  0.837  0.920  1.0
  Ca  Ca2  1  0.591  0.409  0.501  1.0
  Ca  Ca3  1  0.409  0.591  0.001  1.0
  I  I4  1  0.909  0.091  0.034  1.0
  I  I5  1  0.539  0.461  0.858  1.0
  I  I6  1  0.669  0.331  0.190  1.0
  I  I7  1  0.713  0.287  0.707  1.0
  I  I8  1  0.091  0.909  0.534  1.0
  I  I9  1  0.287  0.713  0.207  1.0
  I  I10  1  0.461  0.539  0.358  1.0
  I  I11  1  0.331  0.669  0.690  1.0
[/CIF]
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The material described by BaCaI4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one I(1), two equivalent I(2), three equivalent I(3), and three equivalent I(4) atoms. Ca(1) is bonded to one I(3), one I(4), two equivalent I(1), and two equivalent I(2) atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 10-46°. There are four inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Ca(1) atom. In the fourth I site, I(4) is bonded to three equivalent Ba(1) and one Ca(1) atom to form corner-sharing IBa3Ca trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.457
_cell_length_b   11.457
_cell_length_c   8.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.209
_symmetry_Int_Tables_number   1
_cell_volume   557.755
_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  0.837  0.163  0.420  1.0
  Ba  Ba1  1  0.163  0.837  0.920  1.0
  Ca  Ca2  1  0.591  0.409  0.501  1.0
  Ca  Ca3  1  0.409  0.591  0.001  1.0
  I  I4  1  0.909  0.091  0.034  1.0
  I  I5  1  0.539  0.461  0.858  1.0
  I  I6  1  0.669  0.331  0.190  1.0
  I  I7  1  0.713  0.287  0.707  1.0
  I  I8  1  0.091  0.909  0.534  1.0
  I  I9  1  0.287  0.713  0.207  1.0
  I  I10  1  0.461  0.539  0.358  1.0
  I  I11  1  0.331  0.669  0.690  1.0
[/CIF]
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