The material described by Sc2H5 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), and six equivalent H(2) atoms. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to one H(1), two equivalent H(2), and six equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Sc(2) and two equivalent Sc(1) atoms. In the second H site, H(2) is bonded to one Sc(2) and three equivalent Sc(1) atoms to form a mixture of distorted corner, face, and edge-sharing HSc4 tetrahedra. In the third H site, H(3) is bonded to one Sc(1) and three equivalent Sc(2) atoms to form a mixture of distorted corner, face, and edge-sharing HSc4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   5.774
_cell_length_c   6.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.402
_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
  Sc  Sc0  1  0.500  0.911  0.000  1.0
  Sc  Sc1  1  0.000  0.423  0.000  1.0
  Sc  Sc2  1  0.000  0.089  0.500  1.0
  Sc  Sc3  1  0.500  0.577  0.500  1.0
  H  H4  1  0.500  0.244  0.500  1.0
  H  H5  1  0.500  0.894  0.660  1.0
  H  H6  1  0.500  0.894  0.340  1.0
  H  H7  1  0.000  0.106  0.840  1.0
  H  H8  1  0.000  0.106  0.160  1.0
  H  H9  1  0.000  0.439  0.658  1.0
  H  H10  1  0.000  0.439  0.342  1.0
  H  H11  1  0.000  0.756  0.000  1.0
  H  H12  1  0.500  0.561  0.842  1.0
  H  H13  1  0.500  0.561  0.158  1.0
[/CIF]
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The material described by Sc2H5 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), and six equivalent H(2) atoms. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to one H(1), two equivalent H(2), and six equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Sc(2) and two equivalent Sc(1) atoms. In the second H site, H(2) is bonded to one Sc(2) and three equivalent Sc(1) atoms to form a mixture of distorted corner, face, and edge-sharing HSc4 tetrahedra. In the third H site, H(3) is bonded to one Sc(1) and three equivalent Sc(2) atoms to form a mixture of distorted corner, face, and edge-sharing HSc4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   5.774
_cell_length_c   6.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.402
_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
  Sc  Sc0  1  0.500  0.911  0.000  1.0
  Sc  Sc1  1  0.000  0.423  0.000  1.0
  Sc  Sc2  1  0.000  0.089  0.500  1.0
  Sc  Sc3  1  0.500  0.577  0.500  1.0
  H  H4  1  0.500  0.244  0.500  1.0
  H  H5  1  0.500  0.894  0.660  1.0
  H  H6  1  0.500  0.894  0.340  1.0
  H  H7  1  0.000  0.106  0.840  1.0
  H  H8  1  0.000  0.106  0.160  1.0
  H  H9  1  0.000  0.439  0.658  1.0
  H  H10  1  0.000  0.439  0.342  1.0
  H  H11  1  0.000  0.756  0.000  1.0
  H  H12  1  0.500  0.561  0.842  1.0
  H  H13  1  0.500  0.561  0.158  1.0
[/CIF]
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