The compound described by Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent Ca(1)I6 octahedra, corners with two equivalent Sr(1)I6 pentagonal pyramids, edges with two equivalent Ca(1)I6 octahedra, and edges with two equivalent Sr(1)I6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 48-74°. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form CaI6 octahedra that share corners with four equivalent Sr(1)I6 pentagonal pyramids and edges with four equivalent Sr(1)I6 pentagonal pyramids. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ca(1) atom. In the third I site, I(3) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ca(1) atom. is represented by the CIF file [CIF]
data_Sr2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.491
_cell_length_b   7.658
_cell_length_c   13.870
_cell_angle_alpha   57.153
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   757.778
_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  0.607  0.701  0.248  1.0
  Sr  Sr1  1  0.107  0.299  0.252  1.0
  Sr  Sr2  1  0.893  0.701  0.748  1.0
  Sr  Sr3  1  0.393  0.299  0.752  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.000  0.500  1.0
  I  I6  1  0.318  0.757  0.068  1.0
  I  I7  1  0.819  0.595  0.076  1.0
  I  I8  1  0.453  0.101  0.250  1.0
  I  I9  1  0.953  0.899  0.250  1.0
  I  I10  1  0.319  0.405  0.424  1.0
  I  I11  1  0.818  0.243  0.432  1.0
  I  I12  1  0.182  0.757  0.568  1.0
  I  I13  1  0.681  0.595  0.576  1.0
  I  I14  1  0.047  0.101  0.750  1.0
  I  I15  1  0.547  0.899  0.750  1.0
  I  I16  1  0.181  0.405  0.924  1.0
  I  I17  1  0.682  0.243  0.932  1.0
[/CIF]
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The compound described by Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent Ca(1)I6 octahedra, corners with two equivalent Sr(1)I6 pentagonal pyramids, edges with two equivalent Ca(1)I6 octahedra, and edges with two equivalent Sr(1)I6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 48-74°. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form CaI6 octahedra that share corners with four equivalent Sr(1)I6 pentagonal pyramids and edges with four equivalent Sr(1)I6 pentagonal pyramids. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ca(1) atom. In the third I site, I(3) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ca(1) atom. is represented by the CIF file [CIF]
data_Sr2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.491
_cell_length_b   7.658
_cell_length_c   13.870
_cell_angle_alpha   57.153
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   757.778
_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  0.607  0.701  0.248  1.0
  Sr  Sr1  1  0.107  0.299  0.252  1.0
  Sr  Sr2  1  0.893  0.701  0.748  1.0
  Sr  Sr3  1  0.393  0.299  0.752  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.000  0.500  1.0
  I  I6  1  0.318  0.757  0.068  1.0
  I  I7  1  0.819  0.595  0.076  1.0
  I  I8  1  0.453  0.101  0.250  1.0
  I  I9  1  0.953  0.899  0.250  1.0
  I  I10  1  0.319  0.405  0.424  1.0
  I  I11  1  0.818  0.243  0.432  1.0
  I  I12  1  0.182  0.757  0.568  1.0
  I  I13  1  0.681  0.595  0.576  1.0
  I  I14  1  0.047  0.101  0.750  1.0
  I  I15  1  0.547  0.899  0.750  1.0
  I  I16  1  0.181  0.405  0.924  1.0
  I  I17  1  0.682  0.243  0.932  1.0
[/CIF]
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