The material structure described by HoBH4 crystallizes in the monoclinic C2 space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(5), and four equivalent H(4) atoms. In the second Ho site, Ho(2) is bonded to one H(4), two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(5), and three equivalent H(6) atoms to form HoH12 cuboctahedra that share edges with seven equivalent Ho(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 Ho(2)H12 cuboctahedra. In the second B site, B(2) is bonded to one H(3), one H(4), one H(5), and one H(6) atom to form BH4 tetrahedra that share edges with four equivalent Ho(2)H12 cuboctahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ho(2), two equivalent Ho(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to three equivalent Ho(2) and one B(2) atom. is represented by the CIF file [CIF]
data_HoBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.103
_cell_length_b   5.676
_cell_length_c   6.800
_cell_angle_alpha   114.668
_cell_angle_beta   107.526
_cell_angle_gamma   90.014
_symmetry_Int_Tables_number   1
_cell_volume   135.752
_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
  Ho  Ho0  1  1.000  0.533  1.000  1.0
  Ho  Ho1  1  0.349  0.895  0.673  1.0
  Ho  Ho2  1  0.651  0.222  0.327  1.0
  B  B3  1  0.000  0.051  0.000  1.0
  B  B4  1  0.329  0.387  0.668  1.0
  B  B5  1  0.672  0.719  0.332  1.0
  H  H6  1  0.907  0.089  0.815  1.0
  H  H7  1  0.093  0.274  0.185  1.0
  H  H8  1  0.749  0.913  0.996  1.0
  H  H9  1  0.250  0.916  0.004  1.0
  H  H10  1  0.085  0.523  0.676  1.0
  H  H11  1  0.915  0.847  0.324  1.0
  H  H12  1  0.414  0.336  0.841  1.0
  H  H13  1  0.586  0.496  0.159  1.0
  H  H14  1  0.582  0.520  0.673  1.0
  H  H15  1  0.419  0.848  0.327  1.0
  H  H16  1  0.236  0.177  0.482  1.0
  H  H17  1  0.764  0.695  0.518  1.0
[/CIF]
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The material structure described by HoBH4 crystallizes in the monoclinic C2 space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(5), and four equivalent H(4) atoms. In the second Ho site, Ho(2) is bonded to one H(4), two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(5), and three equivalent H(6) atoms to form HoH12 cuboctahedra that share edges with seven equivalent Ho(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 Ho(2)H12 cuboctahedra. In the second B site, B(2) is bonded to one H(3), one H(4), one H(5), and one H(6) atom to form BH4 tetrahedra that share edges with four equivalent Ho(2)H12 cuboctahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ho(2), two equivalent Ho(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one Ho(1), two equivalent Ho(2), and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to three equivalent Ho(2) and one B(2) atom. is represented by the CIF file [CIF]
data_HoBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.103
_cell_length_b   5.676
_cell_length_c   6.800
_cell_angle_alpha   114.668
_cell_angle_beta   107.526
_cell_angle_gamma   90.014
_symmetry_Int_Tables_number   1
_cell_volume   135.752
_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
  Ho  Ho0  1  1.000  0.533  1.000  1.0
  Ho  Ho1  1  0.349  0.895  0.673  1.0
  Ho  Ho2  1  0.651  0.222  0.327  1.0
  B  B3  1  0.000  0.051  0.000  1.0
  B  B4  1  0.329  0.387  0.668  1.0
  B  B5  1  0.672  0.719  0.332  1.0
  H  H6  1  0.907  0.089  0.815  1.0
  H  H7  1  0.093  0.274  0.185  1.0
  H  H8  1  0.749  0.913  0.996  1.0
  H  H9  1  0.250  0.916  0.004  1.0
  H  H10  1  0.085  0.523  0.676  1.0
  H  H11  1  0.915  0.847  0.324  1.0
  H  H12  1  0.414  0.336  0.841  1.0
  H  H13  1  0.586  0.496  0.159  1.0
  H  H14  1  0.582  0.520  0.673  1.0
  H  H15  1  0.419  0.848  0.327  1.0
  H  H16  1  0.236  0.177  0.482  1.0
  H  H17  1  0.764  0.695  0.518  1.0
[/CIF]
.