The compound described by Ca5Sb3 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent Sb(2) and three equivalent Sb(1) atoms. In the second Ca site, Ca(2) is bonded to one Sb(2) and four equivalent Sb(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaSb5 square pyramids. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Sb(2) and four equivalent Sb(1) atoms. In the fourth Ca site, Ca(4) is bonded to one Sb(2) and four equivalent Sb(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaSb5 square pyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), two equivalent Ca(4), and three equivalent Ca(1) atoms. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), and four equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   9.575
_cell_length_c   12.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1002.066
_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
  Ca  Ca0  1  0.308  0.958  0.922  1.0
  Ca  Ca1  1  0.808  0.042  0.578  1.0
  Ca  Ca2  1  0.692  0.458  0.078  1.0
  Ca  Ca3  1  0.192  0.542  0.422  1.0
  Ca  Ca4  1  0.692  0.042  0.078  1.0
  Ca  Ca5  1  0.192  0.958  0.422  1.0
  Ca  Ca6  1  0.308  0.542  0.922  1.0
  Ca  Ca7  1  0.808  0.458  0.578  1.0
  Ca  Ca8  1  0.682  0.750  0.772  1.0
  Ca  Ca9  1  0.182  0.250  0.728  1.0
  Ca  Ca10  1  0.318  0.250  0.228  1.0
  Ca  Ca11  1  0.818  0.750  0.272  1.0
  Ca  Ca12  1  0.154  0.750  0.708  1.0
  Ca  Ca13  1  0.654  0.250  0.792  1.0
  Ca  Ca14  1  0.846  0.250  0.292  1.0
  Ca  Ca15  1  0.346  0.750  0.208  1.0
  Ca  Ca16  1  0.535  0.750  0.495  1.0
  Ca  Ca17  1  0.035  0.250  0.005  1.0
  Ca  Ca18  1  0.465  0.250  0.505  1.0
  Ca  Ca19  1  0.965  0.750  0.995  1.0
  Sb  Sb20  1  0.938  0.012  0.829  1.0
  Sb  Sb21  1  0.438  0.988  0.671  1.0
  Sb  Sb22  1  0.062  0.512  0.171  1.0
  Sb  Sb23  1  0.562  0.488  0.329  1.0
  Sb  Sb24  1  0.062  0.988  0.171  1.0
  Sb  Sb25  1  0.562  0.012  0.329  1.0
  Sb  Sb26  1  0.938  0.488  0.829  1.0
  Sb  Sb27  1  0.438  0.512  0.671  1.0
  Sb  Sb28  1  0.577  0.750  0.016  1.0
  Sb  Sb29  1  0.077  0.250  0.484  1.0
  Sb  Sb30  1  0.423  0.250  0.984  1.0
  Sb  Sb31  1  0.923  0.750  0.516  1.0
[/CIF]
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The compound described by Ca5Sb3 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent Sb(2) and three equivalent Sb(1) atoms. In the second Ca site, Ca(2) is bonded to one Sb(2) and four equivalent Sb(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaSb5 square pyramids. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Sb(2) and four equivalent Sb(1) atoms. In the fourth Ca site, Ca(4) is bonded to one Sb(2) and four equivalent Sb(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaSb5 square pyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), two equivalent Ca(4), and three equivalent Ca(1) atoms. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), and four equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   9.575
_cell_length_c   12.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1002.066
_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
  Ca  Ca0  1  0.308  0.958  0.922  1.0
  Ca  Ca1  1  0.808  0.042  0.578  1.0
  Ca  Ca2  1  0.692  0.458  0.078  1.0
  Ca  Ca3  1  0.192  0.542  0.422  1.0
  Ca  Ca4  1  0.692  0.042  0.078  1.0
  Ca  Ca5  1  0.192  0.958  0.422  1.0
  Ca  Ca6  1  0.308  0.542  0.922  1.0
  Ca  Ca7  1  0.808  0.458  0.578  1.0
  Ca  Ca8  1  0.682  0.750  0.772  1.0
  Ca  Ca9  1  0.182  0.250  0.728  1.0
  Ca  Ca10  1  0.318  0.250  0.228  1.0
  Ca  Ca11  1  0.818  0.750  0.272  1.0
  Ca  Ca12  1  0.154  0.750  0.708  1.0
  Ca  Ca13  1  0.654  0.250  0.792  1.0
  Ca  Ca14  1  0.846  0.250  0.292  1.0
  Ca  Ca15  1  0.346  0.750  0.208  1.0
  Ca  Ca16  1  0.535  0.750  0.495  1.0
  Ca  Ca17  1  0.035  0.250  0.005  1.0
  Ca  Ca18  1  0.465  0.250  0.505  1.0
  Ca  Ca19  1  0.965  0.750  0.995  1.0
  Sb  Sb20  1  0.938  0.012  0.829  1.0
  Sb  Sb21  1  0.438  0.988  0.671  1.0
  Sb  Sb22  1  0.062  0.512  0.171  1.0
  Sb  Sb23  1  0.562  0.488  0.329  1.0
  Sb  Sb24  1  0.062  0.988  0.171  1.0
  Sb  Sb25  1  0.562  0.012  0.329  1.0
  Sb  Sb26  1  0.938  0.488  0.829  1.0
  Sb  Sb27  1  0.438  0.512  0.671  1.0
  Sb  Sb28  1  0.577  0.750  0.016  1.0
  Sb  Sb29  1  0.077  0.250  0.484  1.0
  Sb  Sb30  1  0.423  0.250  0.984  1.0
  Sb  Sb31  1  0.923  0.750  0.516  1.0
[/CIF]
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