The material described by ScOOH crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. H(1) is bonded in a single-bond geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.220
_cell_length_b   4.767
_cell_length_c   10.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   158.324
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.250  0.428  0.356  1.0
  Sc  Sc1  1  0.250  0.072  0.856  1.0
  Sc  Sc2  1  0.750  0.572  0.644  1.0
  Sc  Sc3  1  0.750  0.928  0.144  1.0
  H  H4  1  0.250  0.114  0.593  1.0
  H  H5  1  0.250  0.386  0.093  1.0
  H  H6  1  0.750  0.886  0.407  1.0
  H  H7  1  0.750  0.614  0.907  1.0
  O  O8  1  0.250  0.819  0.694  1.0
  O  O9  1  0.250  0.681  0.194  1.0
  O  O10  1  0.750  0.181  0.306  1.0
  O  O11  1  0.750  0.319  0.806  1.0
  O  O12  1  0.250  0.309  0.560  1.0
  O  O13  1  0.250  0.191  0.060  1.0
  O  O14  1  0.750  0.691  0.440  1.0
  O  O15  1  0.750  0.809  0.940  1.0
[/CIF]
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The material described by ScOOH crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. H(1) is bonded in a single-bond geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.220
_cell_length_b   4.767
_cell_length_c   10.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   158.324
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.250  0.428  0.356  1.0
  Sc  Sc1  1  0.250  0.072  0.856  1.0
  Sc  Sc2  1  0.750  0.572  0.644  1.0
  Sc  Sc3  1  0.750  0.928  0.144  1.0
  H  H4  1  0.250  0.114  0.593  1.0
  H  H5  1  0.250  0.386  0.093  1.0
  H  H6  1  0.750  0.886  0.407  1.0
  H  H7  1  0.750  0.614  0.907  1.0
  O  O8  1  0.250  0.819  0.694  1.0
  O  O9  1  0.250  0.681  0.194  1.0
  O  O10  1  0.750  0.181  0.306  1.0
  O  O11  1  0.750  0.319  0.806  1.0
  O  O12  1  0.250  0.309  0.560  1.0
  O  O13  1  0.250  0.191  0.060  1.0
  O  O14  1  0.750  0.691  0.440  1.0
  O  O15  1  0.750  0.809  0.940  1.0
[/CIF]
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