The compound described by LuBH4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(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 Lu site, Lu(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 LuH12 cuboctahedra that share edges with seven equivalent Lu(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 Lu(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 Lu(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 Lu(1), two equivalent Lu(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Lu(1), two equivalent Lu(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Lu(1), two equivalent Lu(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Lu(2), two equivalent Lu(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Lu(2) and one B(2) atom. is represented by the CIF card [CIF]
data_LuBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.961
_cell_length_b   5.547
_cell_length_c   6.755
_cell_angle_alpha   114.244
_cell_angle_beta   107.052
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.138
_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
  Lu  Lu0  1  0.000  0.545  0.000  1.0
  Lu  Lu1  1  0.337  0.889  0.673  1.0
  Lu  Lu2  1  0.663  0.215  0.327  1.0
  B  B3  1  0.000  0.057  0.000  1.0
  B  B4  1  0.334  0.385  0.669  1.0
  B  B5  1  0.666  0.716  0.331  1.0
  H  H6  1  0.907  0.096  0.813  1.0
  H  H7  1  0.093  0.283  0.187  1.0
  H  H8  1  0.742  0.917  0.000  1.0
  H  H9  1  0.258  0.917  1.000  1.0
  H  H10  1  0.077  0.520  0.674  1.0
  H  H11  1  0.923  0.847  0.326  1.0
  H  H12  1  0.421  0.331  0.842  1.0
  H  H13  1  0.579  0.489  0.158  1.0
  H  H14  1  0.597  0.520  0.674  1.0
  H  H15  1  0.403  0.846  0.326  1.0
  H  H16  1  0.240  0.173  0.480  1.0
  H  H17  1  0.760  0.693  0.520  1.0
[/CIF]
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The compound described by LuBH4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(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 Lu site, Lu(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 LuH12 cuboctahedra that share edges with seven equivalent Lu(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 Lu(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 Lu(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 Lu(1), two equivalent Lu(2), and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Lu(1), two equivalent Lu(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Lu(1), two equivalent Lu(2), and one B(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Lu(2), two equivalent Lu(1), and one B(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Lu(2) and one B(2) atom. is represented by the CIF card [CIF]
data_LuBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.961
_cell_length_b   5.547
_cell_length_c   6.755
_cell_angle_alpha   114.244
_cell_angle_beta   107.052
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.138
_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
  Lu  Lu0  1  0.000  0.545  0.000  1.0
  Lu  Lu1  1  0.337  0.889  0.673  1.0
  Lu  Lu2  1  0.663  0.215  0.327  1.0
  B  B3  1  0.000  0.057  0.000  1.0
  B  B4  1  0.334  0.385  0.669  1.0
  B  B5  1  0.666  0.716  0.331  1.0
  H  H6  1  0.907  0.096  0.813  1.0
  H  H7  1  0.093  0.283  0.187  1.0
  H  H8  1  0.742  0.917  0.000  1.0
  H  H9  1  0.258  0.917  1.000  1.0
  H  H10  1  0.077  0.520  0.674  1.0
  H  H11  1  0.923  0.847  0.326  1.0
  H  H12  1  0.421  0.331  0.842  1.0
  H  H13  1  0.579  0.489  0.158  1.0
  H  H14  1  0.597  0.520  0.674  1.0
  H  H15  1  0.403  0.846  0.326  1.0
  H  H16  1  0.240  0.173  0.480  1.0
  H  H17  1  0.760  0.693  0.520  1.0
[/CIF]
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