The compound described by Nb3SnH crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to four equivalent Sn(1) and one H(1) atom. In the second Nb site, Nb(2) is bonded in a bent 120 degrees geometry to four equivalent Sn(1) and two equivalent H(1) atoms. In the third Nb site, Nb(3) is bonded in a single-bond geometry to four equivalent Sn(1) and one H(1) atom. Sn(1) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Nb(3) atoms to form a mixture of face and edge-sharing SnNb12 cuboctahedra. H(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3SnH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   5.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.233
_symmetry_Int_Tables_number   1
_cell_volume   156.218
_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
  Nb  Nb0  1  0.253  0.507  0.250  1.0
  Nb  Nb1  1  0.991  0.991  0.000  1.0
  Nb  Nb2  1  0.507  0.253  0.750  1.0
  Nb  Nb3  1  0.746  0.511  0.250  1.0
  Nb  Nb4  1  0.991  0.991  0.500  1.0
  Nb  Nb5  1  0.511  0.746  0.750  1.0
  Sn  Sn6  1  0.498  0.002  0.250  1.0
  Sn  Sn7  1  0.002  0.498  0.750  1.0
  H  H8  1  0.998  0.252  0.250  1.0
  H  H9  1  0.252  0.998  0.750  1.0
[/CIF]
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The compound described by Nb3SnH crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to four equivalent Sn(1) and one H(1) atom. In the second Nb site, Nb(2) is bonded in a bent 120 degrees geometry to four equivalent Sn(1) and two equivalent H(1) atoms. In the third Nb site, Nb(3) is bonded in a single-bond geometry to four equivalent Sn(1) and one H(1) atom. Sn(1) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Nb(3) atoms to form a mixture of face and edge-sharing SnNb12 cuboctahedra. H(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3SnH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   5.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.233
_symmetry_Int_Tables_number   1
_cell_volume   156.218
_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
  Nb  Nb0  1  0.253  0.507  0.250  1.0
  Nb  Nb1  1  0.991  0.991  0.000  1.0
  Nb  Nb2  1  0.507  0.253  0.750  1.0
  Nb  Nb3  1  0.746  0.511  0.250  1.0
  Nb  Nb4  1  0.991  0.991  0.500  1.0
  Nb  Nb5  1  0.511  0.746  0.750  1.0
  Sn  Sn6  1  0.498  0.002  0.250  1.0
  Sn  Sn7  1  0.002  0.498  0.750  1.0
  H  H8  1  0.998  0.252  0.250  1.0
  H  H9  1  0.252  0.998  0.750  1.0
[/CIF]
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