The compound described by ScOOH crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one H(1), one O(2), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one Sc(1), one Sc(2), one O(1), and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sc(1), two equivalent Sc(2), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Sc(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one H(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Sc(2) and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.402
_cell_length_b   3.858
_cell_length_c   7.172
_cell_angle_alpha   85.983
_cell_angle_beta   81.629
_cell_angle_gamma   81.011
_symmetry_Int_Tables_number   1
_cell_volume   91.867
_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
  Sc  Sc0  1  0.589  0.188  0.684  1.0
  Sc  Sc1  1  0.435  0.807  0.306  1.0
  H  H2  1  0.029  0.472  0.487  1.0
  H  H3  1  0.020  0.031  0.976  1.0
  O  O4  1  0.284  0.292  0.431  1.0
  O  O5  1  0.706  0.705  0.572  1.0
  O  O6  1  0.059  0.159  0.841  1.0
  O  O7  1  0.958  0.848  0.163  1.0
[/CIF]
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The compound described by ScOOH crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one H(1), one O(2), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one Sc(1), one Sc(2), one O(1), and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sc(1), two equivalent Sc(2), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Sc(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one H(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Sc(2) and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.402
_cell_length_b   3.858
_cell_length_c   7.172
_cell_angle_alpha   85.983
_cell_angle_beta   81.629
_cell_angle_gamma   81.011
_symmetry_Int_Tables_number   1
_cell_volume   91.867
_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
  Sc  Sc0  1  0.589  0.188  0.684  1.0
  Sc  Sc1  1  0.435  0.807  0.306  1.0
  H  H2  1  0.029  0.472  0.487  1.0
  H  H3  1  0.020  0.031  0.976  1.0
  O  O4  1  0.284  0.292  0.431  1.0
  O  O5  1  0.706  0.705  0.572  1.0
  O  O6  1  0.059  0.159  0.841  1.0
  O  O7  1  0.958  0.848  0.163  1.0
[/CIF]
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