The compound described by Sr2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form SrI6 octahedra that share corners with two equivalent Sr(2)I6 octahedra, corners with six equivalent Ca(1)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Sr site, Sr(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form SrI6 octahedra that share corners with two equivalent Sr(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Sr(2)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. 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 two equivalent Sr(2)I6 octahedra, corners with six equivalent Sr(1)I6 octahedra, and edges with two equivalent Sr(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to two equivalent Sr(2) and one Ca(1) atom. In the third I site, I(3) is bonded in a trigonal planar geometry to one Sr(1), one Sr(2), and one Ca(1) atom. is represented by the CIF card [CIF]
data_Sr2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.420
_cell_length_b   8.223
_cell_length_c   27.455
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1675.064
_cell_formula_units_Z   4
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  0.000  0.250  0.047  1.0
  Sr  Sr1  1  0.000  0.750  0.286  1.0
  Sr  Sr2  1  0.000  0.250  0.714  1.0
  Sr  Sr3  1  0.000  0.750  0.953  1.0
  Sr  Sr4  1  0.500  0.250  0.214  1.0
  Sr  Sr5  1  0.500  0.250  0.547  1.0
  Sr  Sr6  1  0.500  0.750  0.786  1.0
  Sr  Sr7  1  0.500  0.750  0.453  1.0
  Ca  Ca8  1  0.000  0.250  0.380  1.0
  Ca  Ca9  1  0.000  0.750  0.620  1.0
  Ca  Ca10  1  0.500  0.250  0.880  1.0
  Ca  Ca11  1  0.500  0.750  0.120  1.0
  I  I12  1  0.249  0.582  0.040  1.0
  I  I13  1  0.249  0.082  0.960  1.0
  I  I14  1  0.261  0.584  0.202  1.0
  I  I15  1  0.261  0.084  0.798  1.0
  I  I16  1  0.237  0.567  0.372  1.0
  I  I17  1  0.237  0.067  0.628  1.0
  I  I18  1  0.263  0.567  0.872  1.0
  I  I19  1  0.263  0.067  0.128  1.0
  I  I20  1  0.239  0.084  0.298  1.0
  I  I21  1  0.239  0.584  0.702  1.0
  I  I22  1  0.251  0.082  0.460  1.0
  I  I23  1  0.251  0.582  0.540  1.0
  I  I24  1  0.749  0.418  0.460  1.0
  I  I25  1  0.749  0.918  0.540  1.0
  I  I26  1  0.761  0.416  0.298  1.0
  I  I27  1  0.761  0.916  0.702  1.0
  I  I28  1  0.737  0.433  0.128  1.0
  I  I29  1  0.737  0.933  0.872  1.0
  I  I30  1  0.763  0.933  0.372  1.0
  I  I31  1  0.763  0.433  0.628  1.0
  I  I32  1  0.739  0.416  0.798  1.0
  I  I33  1  0.739  0.916  0.202  1.0
  I  I34  1  0.751  0.918  0.040  1.0
  I  I35  1  0.751  0.418  0.960  1.0
[/CIF]
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The compound described by Sr2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form SrI6 octahedra that share corners with two equivalent Sr(2)I6 octahedra, corners with six equivalent Ca(1)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Sr site, Sr(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form SrI6 octahedra that share corners with two equivalent Sr(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Sr(2)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. 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 two equivalent Sr(2)I6 octahedra, corners with six equivalent Sr(1)I6 octahedra, and edges with two equivalent Sr(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to two equivalent Sr(2) and one Ca(1) atom. In the third I site, I(3) is bonded in a trigonal planar geometry to one Sr(1), one Sr(2), and one Ca(1) atom. is represented by the CIF card [CIF]
data_Sr2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.420
_cell_length_b   8.223
_cell_length_c   27.455
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1675.064
_cell_formula_units_Z   4
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  0.000  0.250  0.047  1.0
  Sr  Sr1  1  0.000  0.750  0.286  1.0
  Sr  Sr2  1  0.000  0.250  0.714  1.0
  Sr  Sr3  1  0.000  0.750  0.953  1.0
  Sr  Sr4  1  0.500  0.250  0.214  1.0
  Sr  Sr5  1  0.500  0.250  0.547  1.0
  Sr  Sr6  1  0.500  0.750  0.786  1.0
  Sr  Sr7  1  0.500  0.750  0.453  1.0
  Ca  Ca8  1  0.000  0.250  0.380  1.0
  Ca  Ca9  1  0.000  0.750  0.620  1.0
  Ca  Ca10  1  0.500  0.250  0.880  1.0
  Ca  Ca11  1  0.500  0.750  0.120  1.0
  I  I12  1  0.249  0.582  0.040  1.0
  I  I13  1  0.249  0.082  0.960  1.0
  I  I14  1  0.261  0.584  0.202  1.0
  I  I15  1  0.261  0.084  0.798  1.0
  I  I16  1  0.237  0.567  0.372  1.0
  I  I17  1  0.237  0.067  0.628  1.0
  I  I18  1  0.263  0.567  0.872  1.0
  I  I19  1  0.263  0.067  0.128  1.0
  I  I20  1  0.239  0.084  0.298  1.0
  I  I21  1  0.239  0.584  0.702  1.0
  I  I22  1  0.251  0.082  0.460  1.0
  I  I23  1  0.251  0.582  0.540  1.0
  I  I24  1  0.749  0.418  0.460  1.0
  I  I25  1  0.749  0.918  0.540  1.0
  I  I26  1  0.761  0.416  0.298  1.0
  I  I27  1  0.761  0.916  0.702  1.0
  I  I28  1  0.737  0.433  0.128  1.0
  I  I29  1  0.737  0.933  0.872  1.0
  I  I30  1  0.763  0.933  0.372  1.0
  I  I31  1  0.763  0.433  0.628  1.0
  I  I32  1  0.739  0.416  0.798  1.0
  I  I33  1  0.739  0.916  0.202  1.0
  I  I34  1  0.751  0.918  0.040  1.0
  I  I35  1  0.751  0.418  0.960  1.0
[/CIF]
.