The compound described by Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn(1), one H(2), and two equivalent H(1) atoms. In the second Nb site, Nb(2) is bonded in a bent 120 degrees geometry to four equivalent Sn(1) and two equivalent H(2) atoms. In the third Nb site, Nb(3) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn(1), one H(2), and two equivalent H(1) atoms. Sn(1) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Nb(3) atoms to form SnNb12 cuboctahedra that share corners with four equivalent H(1)Nb4 tetrahedra, edges with six equivalent Sn(1)Nb12 cuboctahedra, faces with eight equivalent Sn(1)Nb12 cuboctahedra, and faces with four equivalent H(1)Nb4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Nb(1) and two equivalent Nb(3) atoms to form distorted HNb4 tetrahedra that share corners with four equivalent Sn(1)Nb12 cuboctahedra, edges with two equivalent H(1)Nb4 tetrahedra, and faces with four equivalent Sn(1)Nb12 cuboctahedra. In the second H site, H(2) 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_Nb3SnH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.444
_cell_length_b   5.444
_cell_length_c   5.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.196
_symmetry_Int_Tables_number   1
_cell_volume   161.729
_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  0.745  0.991  0.750  1.0
  Nb  Nb1  1  0.991  0.745  0.250  1.0
  Nb  Nb2  1  0.508  0.508  0.500  1.0
  Nb  Nb3  1  0.253  0.993  0.750  1.0
  Nb  Nb4  1  0.993  0.253  0.250  1.0
  Nb  Nb5  1  0.508  0.508  0.000  1.0
  Sn  Sn6  1  0.499  0.002  0.250  1.0
  Sn  Sn7  1  0.002  0.499  0.750  1.0
  H  H8  1  0.999  0.999  0.500  1.0
  H  H9  1  0.252  0.501  0.250  1.0
  H  H10  1  0.501  0.252  0.750  1.0
  H  H11  1  0.999  0.999  0.000  1.0
[/CIF]
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The compound described by Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn(1), one H(2), and two equivalent H(1) atoms. In the second Nb site, Nb(2) is bonded in a bent 120 degrees geometry to four equivalent Sn(1) and two equivalent H(2) atoms. In the third Nb site, Nb(3) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn(1), one H(2), and two equivalent H(1) atoms. Sn(1) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Nb(3) atoms to form SnNb12 cuboctahedra that share corners with four equivalent H(1)Nb4 tetrahedra, edges with six equivalent Sn(1)Nb12 cuboctahedra, faces with eight equivalent Sn(1)Nb12 cuboctahedra, and faces with four equivalent H(1)Nb4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Nb(1) and two equivalent Nb(3) atoms to form distorted HNb4 tetrahedra that share corners with four equivalent Sn(1)Nb12 cuboctahedra, edges with two equivalent H(1)Nb4 tetrahedra, and faces with four equivalent Sn(1)Nb12 cuboctahedra. In the second H site, H(2) 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_Nb3SnH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.444
_cell_length_b   5.444
_cell_length_c   5.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.196
_symmetry_Int_Tables_number   1
_cell_volume   161.729
_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  0.745  0.991  0.750  1.0
  Nb  Nb1  1  0.991  0.745  0.250  1.0
  Nb  Nb2  1  0.508  0.508  0.500  1.0
  Nb  Nb3  1  0.253  0.993  0.750  1.0
  Nb  Nb4  1  0.993  0.253  0.250  1.0
  Nb  Nb5  1  0.508  0.508  0.000  1.0
  Sn  Sn6  1  0.499  0.002  0.250  1.0
  Sn  Sn7  1  0.002  0.499  0.750  1.0
  H  H8  1  0.999  0.999  0.500  1.0
  H  H9  1  0.252  0.501  0.250  1.0
  H  H10  1  0.501  0.252  0.750  1.0
  H  H11  1  0.999  0.999  0.000  1.0
[/CIF]
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