The material described by ScP3(HO2)6 crystallizes in the trigonal R3c space group. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one H(2) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. is represented by the CIF card [CIF]
data_ScP3(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.094
_cell_length_b   10.094
_cell_length_c   10.094
_cell_angle_alpha   48.649
_cell_angle_beta   48.649
_cell_angle_gamma   48.649
_symmetry_Int_Tables_number   1
_cell_volume   531.779
_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  0.919  0.919  0.919  1.0
  Sc  Sc1  1  0.419  0.419  0.419  1.0
  P  P2  1  0.822  0.519  0.166  1.0
  P  P3  1  0.166  0.822  0.519  1.0
  P  P4  1  0.519  0.166  0.822  1.0
  P  P5  1  0.666  0.019  0.322  1.0
  P  P6  1  0.322  0.666  0.019  1.0
  P  P7  1  0.019  0.322  0.666  1.0
  H  H8  1  0.921  0.227  0.378  1.0
  H  H9  1  0.378  0.921  0.227  1.0
  H  H10  1  0.227  0.378  0.921  1.0
  H  H11  1  0.878  0.727  0.421  1.0
  H  H12  1  0.421  0.878  0.727  1.0
  H  H13  1  0.727  0.421  0.878  1.0
  H  H14  1  0.985  0.433  0.408  1.0
  H  H15  1  0.408  0.985  0.433  1.0
  H  H16  1  0.433  0.408  0.985  1.0
  H  H17  1  0.908  0.933  0.485  1.0
  H  H18  1  0.485  0.908  0.933  1.0
  H  H19  1  0.933  0.485  0.908  1.0
  O  O20  1  0.814  0.704  0.108  1.0
  O  O21  1  0.108  0.814  0.704  1.0
  O  O22  1  0.704  0.108  0.814  1.0
  O  O23  1  0.608  0.204  0.314  1.0
  O  O24  1  0.314  0.608  0.204  1.0
  O  O25  1  0.204  0.314  0.608  1.0
  O  O26  1  0.634  0.524  0.234  1.0
  O  O27  1  0.234  0.634  0.524  1.0
  O  O28  1  0.524  0.234  0.634  1.0
  O  O29  1  0.734  0.024  0.134  1.0
  O  O30  1  0.134  0.734  0.024  1.0
  O  O31  1  0.024  0.134  0.734  1.0
  O  O32  1  0.917  0.357  0.319  1.0
  O  O33  1  0.319  0.917  0.357  1.0
  O  O34  1  0.357  0.319  0.917  1.0
  O  O35  1  0.819  0.857  0.417  1.0
  O  O36  1  0.417  0.819  0.857  1.0
  O  O37  1  0.857  0.417  0.819  1.0
  O  O38  1  0.982  0.449  0.990  1.0
  O  O39  1  0.990  0.982  0.449  1.0
  O  O40  1  0.449  0.990  0.982  1.0
  O  O41  1  0.490  0.949  0.482  1.0
  O  O42  1  0.482  0.490  0.949  1.0
  O  O43  1  0.949  0.482  0.490  1.0
[/CIF]
.
The material described by ScP3(HO2)6 crystallizes in the trigonal R3c space group. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one H(2) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. is represented by the CIF card [CIF]
data_ScP3(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.094
_cell_length_b   10.094
_cell_length_c   10.094
_cell_angle_alpha   48.649
_cell_angle_beta   48.649
_cell_angle_gamma   48.649
_symmetry_Int_Tables_number   1
_cell_volume   531.779
_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  0.919  0.919  0.919  1.0
  Sc  Sc1  1  0.419  0.419  0.419  1.0
  P  P2  1  0.822  0.519  0.166  1.0
  P  P3  1  0.166  0.822  0.519  1.0
  P  P4  1  0.519  0.166  0.822  1.0
  P  P5  1  0.666  0.019  0.322  1.0
  P  P6  1  0.322  0.666  0.019  1.0
  P  P7  1  0.019  0.322  0.666  1.0
  H  H8  1  0.921  0.227  0.378  1.0
  H  H9  1  0.378  0.921  0.227  1.0
  H  H10  1  0.227  0.378  0.921  1.0
  H  H11  1  0.878  0.727  0.421  1.0
  H  H12  1  0.421  0.878  0.727  1.0
  H  H13  1  0.727  0.421  0.878  1.0
  H  H14  1  0.985  0.433  0.408  1.0
  H  H15  1  0.408  0.985  0.433  1.0
  H  H16  1  0.433  0.408  0.985  1.0
  H  H17  1  0.908  0.933  0.485  1.0
  H  H18  1  0.485  0.908  0.933  1.0
  H  H19  1  0.933  0.485  0.908  1.0
  O  O20  1  0.814  0.704  0.108  1.0
  O  O21  1  0.108  0.814  0.704  1.0
  O  O22  1  0.704  0.108  0.814  1.0
  O  O23  1  0.608  0.204  0.314  1.0
  O  O24  1  0.314  0.608  0.204  1.0
  O  O25  1  0.204  0.314  0.608  1.0
  O  O26  1  0.634  0.524  0.234  1.0
  O  O27  1  0.234  0.634  0.524  1.0
  O  O28  1  0.524  0.234  0.634  1.0
  O  O29  1  0.734  0.024  0.134  1.0
  O  O30  1  0.134  0.734  0.024  1.0
  O  O31  1  0.024  0.134  0.734  1.0
  O  O32  1  0.917  0.357  0.319  1.0
  O  O33  1  0.319  0.917  0.357  1.0
  O  O34  1  0.357  0.319  0.917  1.0
  O  O35  1  0.819  0.857  0.417  1.0
  O  O36  1  0.417  0.819  0.857  1.0
  O  O37  1  0.857  0.417  0.819  1.0
  O  O38  1  0.982  0.449  0.990  1.0
  O  O39  1  0.990  0.982  0.449  1.0
  O  O40  1  0.449  0.990  0.982  1.0
  O  O41  1  0.490  0.949  0.482  1.0
  O  O42  1  0.482  0.490  0.949  1.0
  O  O43  1  0.949  0.482  0.490  1.0
[/CIF]
.