The material described by SrCa2I6 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), and four equivalent I(3) atoms. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form edge-sharing CaI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one Sr(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a T-shaped geometry to one Sr(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_SrCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.521
_cell_length_b   8.521
_cell_length_c   11.870
_cell_angle_alpha   87.696
_cell_angle_beta   87.696
_cell_angle_gamma   119.281
_symmetry_Int_Tables_number   1
_cell_volume   749.372
_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
  Sr  Sr0  1  0.019  0.981  0.750  1.0
  Sr  Sr1  1  0.981  0.019  0.250  1.0
  Ca  Ca2  1  0.415  0.708  0.435  1.0
  Ca  Ca3  1  0.292  0.585  0.065  1.0
  Ca  Ca4  1  0.708  0.415  0.935  1.0
  Ca  Ca5  1  0.585  0.292  0.565  1.0
  I  I6  1  0.596  0.708  0.871  1.0
  I  I7  1  0.439  0.081  0.805  1.0
  I  I8  1  0.244  0.972  0.463  1.0
  I  I9  1  0.028  0.756  0.037  1.0
  I  I10  1  0.919  0.561  0.695  1.0
  I  I11  1  0.292  0.404  0.629  1.0
  I  I12  1  0.708  0.596  0.371  1.0
  I  I13  1  0.081  0.439  0.305  1.0
  I  I14  1  0.972  0.244  0.963  1.0
  I  I15  1  0.756  0.028  0.537  1.0
  I  I16  1  0.561  0.919  0.195  1.0
  I  I17  1  0.404  0.292  0.129  1.0
[/CIF]
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The material described by SrCa2I6 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), and four equivalent I(3) atoms. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form edge-sharing CaI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one Sr(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a T-shaped geometry to one Sr(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_SrCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.521
_cell_length_b   8.521
_cell_length_c   11.870
_cell_angle_alpha   87.696
_cell_angle_beta   87.696
_cell_angle_gamma   119.281
_symmetry_Int_Tables_number   1
_cell_volume   749.372
_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
  Sr  Sr0  1  0.019  0.981  0.750  1.0
  Sr  Sr1  1  0.981  0.019  0.250  1.0
  Ca  Ca2  1  0.415  0.708  0.435  1.0
  Ca  Ca3  1  0.292  0.585  0.065  1.0
  Ca  Ca4  1  0.708  0.415  0.935  1.0
  Ca  Ca5  1  0.585  0.292  0.565  1.0
  I  I6  1  0.596  0.708  0.871  1.0
  I  I7  1  0.439  0.081  0.805  1.0
  I  I8  1  0.244  0.972  0.463  1.0
  I  I9  1  0.028  0.756  0.037  1.0
  I  I10  1  0.919  0.561  0.695  1.0
  I  I11  1  0.292  0.404  0.629  1.0
  I  I12  1  0.708  0.596  0.371  1.0
  I  I13  1  0.081  0.439  0.305  1.0
  I  I14  1  0.972  0.244  0.963  1.0
  I  I15  1  0.756  0.028  0.537  1.0
  I  I16  1  0.561  0.919  0.195  1.0
  I  I17  1  0.404  0.292  0.129  1.0
[/CIF]
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