The material structure described by Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent Sn(1) and four equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to three equivalent Sn(1) and two equivalent H(1) atoms. Sn(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1) and six equivalent Ca(2) atoms. H(1) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form a mixture of corner and edge-sharing HCa4 tetrahedra. is represented by the CIF file [CIF]
data_Ca3SnH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   7.220
_cell_length_c   7.220
_cell_angle_alpha   104.500
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.394
_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  0.250  0.890  0.110  1.0
  Ca  Ca1  1  0.250  0.408  0.186  1.0
  Ca  Ca2  1  0.750  0.186  0.408  1.0
  Ca  Ca3  1  0.250  0.814  0.592  1.0
  Ca  Ca4  1  0.750  0.592  0.814  1.0
  Ca  Ca5  1  0.750  0.110  0.890  1.0
  Sn  Sn6  1  0.750  0.693  0.307  1.0
  Sn  Sn7  1  0.250  0.307  0.693  1.0
  H  H8  1  0.000  0.151  0.151  1.0
  H  H9  1  0.500  0.151  0.151  1.0
  H  H10  1  0.000  0.849  0.849  1.0
  H  H11  1  0.500  0.849  0.849  1.0
[/CIF]
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The material structure described by Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent Sn(1) and four equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to three equivalent Sn(1) and two equivalent H(1) atoms. Sn(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1) and six equivalent Ca(2) atoms. H(1) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form a mixture of corner and edge-sharing HCa4 tetrahedra. is represented by the CIF file [CIF]
data_Ca3SnH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   7.220
_cell_length_c   7.220
_cell_angle_alpha   104.500
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.394
_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  0.250  0.890  0.110  1.0
  Ca  Ca1  1  0.250  0.408  0.186  1.0
  Ca  Ca2  1  0.750  0.186  0.408  1.0
  Ca  Ca3  1  0.250  0.814  0.592  1.0
  Ca  Ca4  1  0.750  0.592  0.814  1.0
  Ca  Ca5  1  0.750  0.110  0.890  1.0
  Sn  Sn6  1  0.750  0.693  0.307  1.0
  Sn  Sn7  1  0.250  0.307  0.693  1.0
  H  H8  1  0.000  0.151  0.151  1.0
  H  H9  1  0.500  0.151  0.151  1.0
  H  H10  1  0.000  0.849  0.849  1.0
  H  H11  1  0.500  0.849  0.849  1.0
[/CIF]
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