The compound described by KScAs2(HO4)2 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Sc(1), and one As(1) atom. In the second O site, O(4) is bonded in a distorted water-like geometry to one As(1) and one H(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Sc(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one As(1) atom. is represented by the CIF card [CIF]
data_KScAs2(HO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   6.845
_cell_length_c   9.374
_cell_angle_alpha   77.480
_cell_angle_beta   77.480
_cell_angle_gamma   103.391
_symmetry_Int_Tables_number   1
_cell_volume   400.309
_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
  K  K0  1  0.000  0.500  0.000  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  Sc  Sc2  1  0.138  0.862  0.250  1.0
  Sc  Sc3  1  0.862  0.138  0.750  1.0
  As  As4  1  0.127  0.324  0.357  1.0
  As  As5  1  0.676  0.873  0.143  1.0
  As  As6  1  0.873  0.676  0.643  1.0
  As  As7  1  0.324  0.127  0.857  1.0
  H  H8  1  0.309  0.350  0.534  1.0
  H  H9  1  0.650  0.691  0.966  1.0
  H  H10  1  0.691  0.650  0.466  1.0
  H  H11  1  0.350  0.309  0.034  1.0
  O  O12  1  0.085  0.545  0.263  1.0
  O  O13  1  0.455  0.915  0.237  1.0
  O  O14  1  0.915  0.455  0.737  1.0
  O  O15  1  0.545  0.085  0.763  1.0
  O  O16  1  0.180  0.188  0.228  1.0
  O  O17  1  0.812  0.820  0.272  1.0
  O  O18  1  0.820  0.812  0.772  1.0
  O  O19  1  0.188  0.180  0.728  1.0
  O  O20  1  0.917  0.190  0.511  1.0
  O  O21  1  0.810  0.083  0.989  1.0
  O  O22  1  0.083  0.810  0.489  1.0
  O  O23  1  0.190  0.917  0.011  1.0
  O  O24  1  0.354  0.388  0.420  1.0
  O  O25  1  0.612  0.646  0.080  1.0
  O  O26  1  0.646  0.612  0.580  1.0
  O  O27  1  0.388  0.354  0.920  1.0
[/CIF]
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The compound described by KScAs2(HO4)2 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Sc(1), and one As(1) atom. In the second O site, O(4) is bonded in a distorted water-like geometry to one As(1) and one H(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Sc(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one As(1) atom. is represented by the CIF card [CIF]
data_KScAs2(HO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   6.845
_cell_length_c   9.374
_cell_angle_alpha   77.480
_cell_angle_beta   77.480
_cell_angle_gamma   103.391
_symmetry_Int_Tables_number   1
_cell_volume   400.309
_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
  K  K0  1  0.000  0.500  0.000  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  Sc  Sc2  1  0.138  0.862  0.250  1.0
  Sc  Sc3  1  0.862  0.138  0.750  1.0
  As  As4  1  0.127  0.324  0.357  1.0
  As  As5  1  0.676  0.873  0.143  1.0
  As  As6  1  0.873  0.676  0.643  1.0
  As  As7  1  0.324  0.127  0.857  1.0
  H  H8  1  0.309  0.350  0.534  1.0
  H  H9  1  0.650  0.691  0.966  1.0
  H  H10  1  0.691  0.650  0.466  1.0
  H  H11  1  0.350  0.309  0.034  1.0
  O  O12  1  0.085  0.545  0.263  1.0
  O  O13  1  0.455  0.915  0.237  1.0
  O  O14  1  0.915  0.455  0.737  1.0
  O  O15  1  0.545  0.085  0.763  1.0
  O  O16  1  0.180  0.188  0.228  1.0
  O  O17  1  0.812  0.820  0.272  1.0
  O  O18  1  0.820  0.812  0.772  1.0
  O  O19  1  0.188  0.180  0.728  1.0
  O  O20  1  0.917  0.190  0.511  1.0
  O  O21  1  0.810  0.083  0.989  1.0
  O  O22  1  0.083  0.810  0.489  1.0
  O  O23  1  0.190  0.917  0.011  1.0
  O  O24  1  0.354  0.388  0.420  1.0
  O  O25  1  0.612  0.646  0.080  1.0
  O  O26  1  0.646  0.612  0.580  1.0
  O  O27  1  0.388  0.354  0.920  1.0
[/CIF]
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