The material structure described by Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent In(1), one Sb(3), two equivalent Sb(2), and four equivalent Sb(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form a mixture of face, corner, and edge-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In the third Ca site, Ca(3) is bonded to two equivalent Sb(3) and four equivalent Sb(2) atoms to form a mixture of face, corner, and edge-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one In(1), and one Sb(1) atom. In the second Sb site, Sb(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing SbCa6In pentagonal bipyramids. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(InSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.594
_cell_length_b   12.184
_cell_length_c   14.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   802.168
_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
  Ca  Ca0  1  0.000  0.678  0.986  1.0
  Ca  Ca1  1  0.000  0.822  0.486  1.0
  Ca  Ca2  1  0.000  0.409  0.748  1.0
  Ca  Ca3  1  0.000  0.909  0.752  1.0
  Ca  Ca4  1  0.000  0.591  0.252  1.0
  Ca  Ca5  1  0.000  0.178  0.514  1.0
  Ca  Ca6  1  0.000  0.091  0.248  1.0
  Ca  Ca7  1  0.000  0.000  0.000  1.0
  Ca  Ca8  1  0.000  0.322  0.014  1.0
  Ca  Ca9  1  0.000  0.500  0.500  1.0
  In  In10  1  0.500  0.663  0.787  1.0
  In  In11  1  0.500  0.163  0.713  1.0
  In  In12  1  0.500  0.837  0.287  1.0
  In  In13  1  0.500  0.337  0.213  1.0
  Sb  Sb14  1  0.500  0.964  0.595  1.0
  Sb  Sb15  1  0.500  0.849  0.906  1.0
  Sb  Sb16  1  0.000  0.662  0.671  1.0
  Sb  Sb17  1  0.500  0.464  0.905  1.0
  Sb  Sb18  1  0.500  0.651  0.406  1.0
  Sb  Sb19  1  0.500  0.151  0.094  1.0
  Sb  Sb20  1  0.500  0.036  0.405  1.0
  Sb  Sb21  1  0.000  0.162  0.829  1.0
  Sb  Sb22  1  0.000  0.838  0.171  1.0
  Sb  Sb23  1  0.500  0.536  0.095  1.0
  Sb  Sb24  1  0.500  0.349  0.594  1.0
  Sb  Sb25  1  0.000  0.338  0.329  1.0
[/CIF]
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The material structure described by Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent In(1), one Sb(3), two equivalent Sb(2), and four equivalent Sb(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form a mixture of face, corner, and edge-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In the third Ca site, Ca(3) is bonded to two equivalent Sb(3) and four equivalent Sb(2) atoms to form a mixture of face, corner, and edge-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one In(1), and one Sb(1) atom. In the second Sb site, Sb(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing SbCa6In pentagonal bipyramids. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(InSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.594
_cell_length_b   12.184
_cell_length_c   14.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   802.168
_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
  Ca  Ca0  1  0.000  0.678  0.986  1.0
  Ca  Ca1  1  0.000  0.822  0.486  1.0
  Ca  Ca2  1  0.000  0.409  0.748  1.0
  Ca  Ca3  1  0.000  0.909  0.752  1.0
  Ca  Ca4  1  0.000  0.591  0.252  1.0
  Ca  Ca5  1  0.000  0.178  0.514  1.0
  Ca  Ca6  1  0.000  0.091  0.248  1.0
  Ca  Ca7  1  0.000  0.000  0.000  1.0
  Ca  Ca8  1  0.000  0.322  0.014  1.0
  Ca  Ca9  1  0.000  0.500  0.500  1.0
  In  In10  1  0.500  0.663  0.787  1.0
  In  In11  1  0.500  0.163  0.713  1.0
  In  In12  1  0.500  0.837  0.287  1.0
  In  In13  1  0.500  0.337  0.213  1.0
  Sb  Sb14  1  0.500  0.964  0.595  1.0
  Sb  Sb15  1  0.500  0.849  0.906  1.0
  Sb  Sb16  1  0.000  0.662  0.671  1.0
  Sb  Sb17  1  0.500  0.464  0.905  1.0
  Sb  Sb18  1  0.500  0.651  0.406  1.0
  Sb  Sb19  1  0.500  0.151  0.094  1.0
  Sb  Sb20  1  0.500  0.036  0.405  1.0
  Sb  Sb21  1  0.000  0.162  0.829  1.0
  Sb  Sb22  1  0.000  0.838  0.171  1.0
  Sb  Sb23  1  0.500  0.536  0.095  1.0
  Sb  Sb24  1  0.500  0.349  0.594  1.0
  Sb  Sb25  1  0.000  0.338  0.329  1.0
[/CIF]
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