The compound described by Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Sn(1) and four equivalent Sn(2) atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent Sn(1), three equivalent Sn(2), and one H(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1) and eight equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), six equivalent Ca(2), and one Sn(2) atom. H(1) is bonded in a tetrahedral geometry to four equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca5Sn3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.445
_cell_length_b   9.445
_cell_length_c   9.445
_cell_angle_alpha   128.640
_cell_angle_beta   128.640
_cell_angle_gamma   75.591
_symmetry_Int_Tables_number   1
_cell_volume   500.156
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.510  0.010  0.824  1.0
  Ca  Ca3  1  0.186  0.686  0.176  1.0
  Ca  Ca4  1  0.010  0.186  0.500  1.0
  Ca  Ca5  1  0.686  0.510  0.500  1.0
  Ca  Ca6  1  0.490  0.990  0.176  1.0
  Ca  Ca7  1  0.814  0.314  0.824  1.0
  Ca  Ca8  1  0.990  0.814  0.500  1.0
  Ca  Ca9  1  0.314  0.490  0.500  1.0
  Sn  Sn10  1  0.250  0.250  0.000  1.0
  Sn  Sn11  1  0.750  0.750  0.000  1.0
  Sn  Sn12  1  0.874  0.374  0.248  1.0
  Sn  Sn13  1  0.126  0.626  0.752  1.0
  Sn  Sn14  1  0.374  0.126  0.500  1.0
  Sn  Sn15  1  0.626  0.874  0.500  1.0
  H  H16  1  0.250  0.750  0.500  1.0
  H  H17  1  0.750  0.250  0.500  1.0
[/CIF]
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The compound described by Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Sn(1) and four equivalent Sn(2) atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent Sn(1), three equivalent Sn(2), and one H(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1) and eight equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), six equivalent Ca(2), and one Sn(2) atom. H(1) is bonded in a tetrahedral geometry to four equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca5Sn3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.445
_cell_length_b   9.445
_cell_length_c   9.445
_cell_angle_alpha   128.640
_cell_angle_beta   128.640
_cell_angle_gamma   75.591
_symmetry_Int_Tables_number   1
_cell_volume   500.156
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.510  0.010  0.824  1.0
  Ca  Ca3  1  0.186  0.686  0.176  1.0
  Ca  Ca4  1  0.010  0.186  0.500  1.0
  Ca  Ca5  1  0.686  0.510  0.500  1.0
  Ca  Ca6  1  0.490  0.990  0.176  1.0
  Ca  Ca7  1  0.814  0.314  0.824  1.0
  Ca  Ca8  1  0.990  0.814  0.500  1.0
  Ca  Ca9  1  0.314  0.490  0.500  1.0
  Sn  Sn10  1  0.250  0.250  0.000  1.0
  Sn  Sn11  1  0.750  0.750  0.000  1.0
  Sn  Sn12  1  0.874  0.374  0.248  1.0
  Sn  Sn13  1  0.126  0.626  0.752  1.0
  Sn  Sn14  1  0.374  0.126  0.500  1.0
  Sn  Sn15  1  0.626  0.874  0.500  1.0
  H  H16  1  0.250  0.750  0.500  1.0
  H  H17  1  0.750  0.250  0.500  1.0
[/CIF]
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