The material structure described by NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent H(3) and four equivalent H(5) atoms to form distorted NaH6 octahedra that share corners with two equivalent B(1)H4 tetrahedra, corners with four equivalent B(2)H4 tetrahedra, and edges with two equivalent Na(1)H6 octahedra. Sc(1) is bonded to two equivalent H(1), two equivalent H(6), four equivalent H(2), and four equivalent H(4) atoms to form ScH12 cuboctahedra that share faces with two equivalent B(1)H4 tetrahedra and faces with two equivalent B(2)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(3), and two equivalent H(2) atoms to form BH4 tetrahedra that share  a cornercorner with one Na(1)H6 octahedra and  a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. In the second B site, B(2) is bonded to one H(5), one H(6), and two equivalent H(4) atoms to form BH4 tetrahedra that share corners with two equivalent Na(1)H6 octahedra and  a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are six inequivalent H sites. In the first H site, H(3) is bonded in a distorted water-like geometry to one Na(1) and one B(1) atom. In the second H site, H(4) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the third H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the fourth H site, H(6) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the fifth H site, H(1) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom. In the sixth H site, H(2) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSc(BH4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.197
_cell_length_b   7.197
_cell_length_c   8.735
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.282
_symmetry_Int_Tables_number   1
_cell_volume   424.386
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Sc  Sc2  1  0.359  0.641  0.250  1.0
  Sc  Sc3  1  0.641  0.359  0.750  1.0
  B  B4  1  0.248  0.752  0.466  1.0
  B  B5  1  0.752  0.248  0.966  1.0
  B  B6  1  0.752  0.248  0.534  1.0
  B  B7  1  0.248  0.752  0.034  1.0
  B  B8  1  0.704  0.757  0.250  1.0
  B  B9  1  0.296  0.243  0.750  1.0
  B  B10  1  0.757  0.704  0.750  1.0
  B  B11  1  0.243  0.296  0.250  1.0
  H  H12  1  0.350  0.650  0.498  1.0
  H  H13  1  0.650  0.350  0.998  1.0
  H  H14  1  0.650  0.350  0.502  1.0
  H  H15  1  0.350  0.650  0.002  1.0
  H  H16  1  0.353  0.889  0.385  1.0
  H  H17  1  0.647  0.111  0.885  1.0
  H  H18  1  0.889  0.353  0.615  1.0
  H  H19  1  0.111  0.647  0.115  1.0
  H  H20  1  0.647  0.111  0.615  1.0
  H  H21  1  0.353  0.889  0.115  1.0
  H  H22  1  0.111  0.647  0.385  1.0
  H  H23  1  0.889  0.353  0.885  1.0
  H  H24  1  0.193  0.807  0.582  1.0
  H  H25  1  0.807  0.193  0.082  1.0
  H  H26  1  0.807  0.193  0.418  1.0
  H  H27  1  0.193  0.807  0.918  1.0
  H  H28  1  0.638  0.653  0.364  1.0
  H  H29  1  0.362  0.347  0.864  1.0
  H  H30  1  0.653  0.638  0.636  1.0
  H  H31  1  0.347  0.362  0.136  1.0
  H  H32  1  0.362  0.347  0.636  1.0
  H  H33  1  0.638  0.653  0.136  1.0
  H  H34  1  0.347  0.362  0.364  1.0
  H  H35  1  0.653  0.638  0.864  1.0
  H  H36  1  0.883  0.819  0.250  1.0
  H  H37  1  0.117  0.181  0.750  1.0
  H  H38  1  0.819  0.883  0.750  1.0
  H  H39  1  0.181  0.117  0.250  1.0
  H  H40  1  0.635  0.892  0.250  1.0
  H  H41  1  0.365  0.108  0.750  1.0
  H  H42  1  0.892  0.635  0.750  1.0
  H  H43  1  0.108  0.365  0.250  1.0
[/CIF]
.
The material structure described by NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent H(3) and four equivalent H(5) atoms to form distorted NaH6 octahedra that share corners with two equivalent B(1)H4 tetrahedra, corners with four equivalent B(2)H4 tetrahedra, and edges with two equivalent Na(1)H6 octahedra. Sc(1) is bonded to two equivalent H(1), two equivalent H(6), four equivalent H(2), and four equivalent H(4) atoms to form ScH12 cuboctahedra that share faces with two equivalent B(1)H4 tetrahedra and faces with two equivalent B(2)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(3), and two equivalent H(2) atoms to form BH4 tetrahedra that share  a cornercorner with one Na(1)H6 octahedra and  a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. In the second B site, B(2) is bonded to one H(5), one H(6), and two equivalent H(4) atoms to form BH4 tetrahedra that share corners with two equivalent Na(1)H6 octahedra and  a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are six inequivalent H sites. In the first H site, H(3) is bonded in a distorted water-like geometry to one Na(1) and one B(1) atom. In the second H site, H(4) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the third H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the fourth H site, H(6) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the fifth H site, H(1) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom. In the sixth H site, H(2) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSc(BH4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.197
_cell_length_b   7.197
_cell_length_c   8.735
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.282
_symmetry_Int_Tables_number   1
_cell_volume   424.386
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Sc  Sc2  1  0.359  0.641  0.250  1.0
  Sc  Sc3  1  0.641  0.359  0.750  1.0
  B  B4  1  0.248  0.752  0.466  1.0
  B  B5  1  0.752  0.248  0.966  1.0
  B  B6  1  0.752  0.248  0.534  1.0
  B  B7  1  0.248  0.752  0.034  1.0
  B  B8  1  0.704  0.757  0.250  1.0
  B  B9  1  0.296  0.243  0.750  1.0
  B  B10  1  0.757  0.704  0.750  1.0
  B  B11  1  0.243  0.296  0.250  1.0
  H  H12  1  0.350  0.650  0.498  1.0
  H  H13  1  0.650  0.350  0.998  1.0
  H  H14  1  0.650  0.350  0.502  1.0
  H  H15  1  0.350  0.650  0.002  1.0
  H  H16  1  0.353  0.889  0.385  1.0
  H  H17  1  0.647  0.111  0.885  1.0
  H  H18  1  0.889  0.353  0.615  1.0
  H  H19  1  0.111  0.647  0.115  1.0
  H  H20  1  0.647  0.111  0.615  1.0
  H  H21  1  0.353  0.889  0.115  1.0
  H  H22  1  0.111  0.647  0.385  1.0
  H  H23  1  0.889  0.353  0.885  1.0
  H  H24  1  0.193  0.807  0.582  1.0
  H  H25  1  0.807  0.193  0.082  1.0
  H  H26  1  0.807  0.193  0.418  1.0
  H  H27  1  0.193  0.807  0.918  1.0
  H  H28  1  0.638  0.653  0.364  1.0
  H  H29  1  0.362  0.347  0.864  1.0
  H  H30  1  0.653  0.638  0.636  1.0
  H  H31  1  0.347  0.362  0.136  1.0
  H  H32  1  0.362  0.347  0.636  1.0
  H  H33  1  0.638  0.653  0.136  1.0
  H  H34  1  0.347  0.362  0.364  1.0
  H  H35  1  0.653  0.638  0.864  1.0
  H  H36  1  0.883  0.819  0.250  1.0
  H  H37  1  0.117  0.181  0.750  1.0
  H  H38  1  0.819  0.883  0.750  1.0
  H  H39  1  0.181  0.117  0.250  1.0
  H  H40  1  0.635  0.892  0.250  1.0
  H  H41  1  0.365  0.108  0.750  1.0
  H  H42  1  0.892  0.635  0.750  1.0
  H  H43  1  0.108  0.365  0.250  1.0
[/CIF]
.