The structure described by TmBH4 crystallizes in the monoclinic C2 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(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 Tm site, Tm(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 TmH12 cuboctahedra that share edges with seven equivalent Tm(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 Tm(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 Tm(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 Tm(1), two equivalent Tm(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Tm(1), two equivalent Tm(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Tm(1), two equivalent Tm(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Tm(2), two equivalent Tm(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one Tm(1), two equivalent Tm(2), and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to three equivalent Tm(2) and one B(2) atom. is represented by the CIF card [CIF]
data_TmBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.043
_cell_length_b   5.606
_cell_length_c   6.750
_cell_angle_alpha   114.530
_cell_angle_beta   107.334
_cell_angle_gamma   90.018
_symmetry_Int_Tables_number   1
_cell_volume   131.526
_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
  Tm  Tm0  1  1.000  0.535  1.000  1.0
  Tm  Tm1  1  0.355  0.894  0.674  1.0
  Tm  Tm2  1  0.645  0.220  0.326  1.0
  B  B3  1  1.000  0.052  0.000  1.0
  B  B4  1  0.327  0.387  0.668  1.0
  B  B5  1  0.673  0.719  0.332  1.0
  H  H6  1  0.905  0.091  0.813  1.0
  H  H7  1  0.095  0.278  0.187  1.0
  H  H8  1  0.745  0.910  0.995  1.0
  H  H9  1  0.255  0.915  0.005  1.0
  H  H10  1  0.081  0.525  0.678  1.0
  H  H11  1  0.920  0.848  0.322  1.0
  H  H12  1  0.412  0.335  0.842  1.0
  H  H13  1  0.587  0.492  0.158  1.0
  H  H14  1  0.585  0.521  0.673  1.0
  H  H15  1  0.415  0.849  0.328  1.0
  H  H16  1  0.234  0.175  0.481  1.0
  H  H17  1  0.765  0.695  0.519  1.0
[/CIF]
.
The structure described by TmBH4 crystallizes in the monoclinic C2 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(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 Tm site, Tm(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 TmH12 cuboctahedra that share edges with seven equivalent Tm(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 Tm(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 Tm(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 Tm(1), two equivalent Tm(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Tm(1), two equivalent Tm(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Tm(1), two equivalent Tm(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Tm(2), two equivalent Tm(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one Tm(1), two equivalent Tm(2), and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to three equivalent Tm(2) and one B(2) atom. is represented by the CIF card [CIF]
data_TmBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.043
_cell_length_b   5.606
_cell_length_c   6.750
_cell_angle_alpha   114.530
_cell_angle_beta   107.334
_cell_angle_gamma   90.018
_symmetry_Int_Tables_number   1
_cell_volume   131.526
_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
  Tm  Tm0  1  1.000  0.535  1.000  1.0
  Tm  Tm1  1  0.355  0.894  0.674  1.0
  Tm  Tm2  1  0.645  0.220  0.326  1.0
  B  B3  1  1.000  0.052  0.000  1.0
  B  B4  1  0.327  0.387  0.668  1.0
  B  B5  1  0.673  0.719  0.332  1.0
  H  H6  1  0.905  0.091  0.813  1.0
  H  H7  1  0.095  0.278  0.187  1.0
  H  H8  1  0.745  0.910  0.995  1.0
  H  H9  1  0.255  0.915  0.005  1.0
  H  H10  1  0.081  0.525  0.678  1.0
  H  H11  1  0.920  0.848  0.322  1.0
  H  H12  1  0.412  0.335  0.842  1.0
  H  H13  1  0.587  0.492  0.158  1.0
  H  H14  1  0.585  0.521  0.673  1.0
  H  H15  1  0.415  0.849  0.328  1.0
  H  H16  1  0.234  0.175  0.481  1.0
  H  H17  1  0.765  0.695  0.519  1.0
[/CIF]
.