The material described by DyBH4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent H(2), four equivalent H(3), and four equivalent H(4) atoms. In the second Dy site, Dy(2) is bonded to one H(4), two equivalent H(1), two equivalent H(2), three equivalent H(5), and four equivalent H(3) atoms to form DyH12 cuboctahedra that share edges with seven equivalent Dy(2)H12 cuboctahedra, edges with two equivalent B(1)H4 tetrahedra, and edges with four equivalent B(2)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form BH4 tetrahedra that share edges with four equivalent Dy(2)H12 cuboctahedra. In the second B site, B(2) is bonded to one H(4), one H(5), and two equivalent H(3) atoms to form BH4 tetrahedra that share edges with four equivalent Dy(2)H12 cuboctahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Dy(1), two equivalent Dy(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Dy(1), two equivalent Dy(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Dy(1), two equivalent Dy(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Dy(2), two equivalent Dy(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Dy(2) and one B(2) atom. is represented by the CIF file [CIF]
data_DyBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.062
_cell_length_b   5.684
_cell_length_c   6.911
_cell_angle_alpha   114.282
_cell_angle_beta   107.099
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   137.687
_cell_formula_units_Z   3
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
  Dy  Dy0  1  0.000  0.544  0.000  1.0
  Dy  Dy1  1  0.335  0.889  0.671  1.0
  Dy  Dy2  1  0.664  0.218  0.329  1.0
  B  B3  1  1.000  0.054  0.000  1.0
  B  B4  1  0.335  0.386  0.669  1.0
  B  B5  1  0.665  0.717  0.331  1.0
  H  H6  1  0.910  0.093  0.819  1.0
  H  H7  1  0.090  0.274  0.181  1.0
  H  H8  1  0.748  0.921  0.000  1.0
  H  H9  1  0.252  0.920  1.000  1.0
  H  H10  1  0.082  0.516  0.672  1.0
  H  H11  1  0.918  0.845  0.328  1.0
  H  H12  1  0.419  0.335  0.838  1.0
  H  H13  1  0.581  0.497  0.162  1.0
  H  H14  1  0.590  0.516  0.672  1.0
  H  H15  1  0.410  0.844  0.328  1.0
  H  H16  1  0.243  0.178  0.486  1.0
  H  H17  1  0.757  0.692  0.514  1.0
[/CIF]
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The material described by DyBH4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent H(2), four equivalent H(3), and four equivalent H(4) atoms. In the second Dy site, Dy(2) is bonded to one H(4), two equivalent H(1), two equivalent H(2), three equivalent H(5), and four equivalent H(3) atoms to form DyH12 cuboctahedra that share edges with seven equivalent Dy(2)H12 cuboctahedra, edges with two equivalent B(1)H4 tetrahedra, and edges with four equivalent B(2)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form BH4 tetrahedra that share edges with four equivalent Dy(2)H12 cuboctahedra. In the second B site, B(2) is bonded to one H(4), one H(5), and two equivalent H(3) atoms to form BH4 tetrahedra that share edges with four equivalent Dy(2)H12 cuboctahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Dy(1), two equivalent Dy(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Dy(1), two equivalent Dy(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Dy(1), two equivalent Dy(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Dy(2), two equivalent Dy(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Dy(2) and one B(2) atom. is represented by the CIF file [CIF]
data_DyBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.062
_cell_length_b   5.684
_cell_length_c   6.911
_cell_angle_alpha   114.282
_cell_angle_beta   107.099
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   137.687
_cell_formula_units_Z   3
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
  Dy  Dy0  1  0.000  0.544  0.000  1.0
  Dy  Dy1  1  0.335  0.889  0.671  1.0
  Dy  Dy2  1  0.664  0.218  0.329  1.0
  B  B3  1  1.000  0.054  0.000  1.0
  B  B4  1  0.335  0.386  0.669  1.0
  B  B5  1  0.665  0.717  0.331  1.0
  H  H6  1  0.910  0.093  0.819  1.0
  H  H7  1  0.090  0.274  0.181  1.0
  H  H8  1  0.748  0.921  0.000  1.0
  H  H9  1  0.252  0.920  1.000  1.0
  H  H10  1  0.082  0.516  0.672  1.0
  H  H11  1  0.918  0.845  0.328  1.0
  H  H12  1  0.419  0.335  0.838  1.0
  H  H13  1  0.581  0.497  0.162  1.0
  H  H14  1  0.590  0.516  0.672  1.0
  H  H15  1  0.410  0.844  0.328  1.0
  H  H16  1  0.243  0.178  0.486  1.0
  H  H17  1  0.757  0.692  0.514  1.0
[/CIF]
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