The material described by Li2ScP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(8) atom. Sc(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form ScO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. H(1) is bonded in a linear geometry to one O(3) and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Sc(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(2), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Sc(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(2), one Sc(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ScP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   4.913
_cell_length_c   7.760
_cell_angle_alpha   76.010
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.077
_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
  Li  Li0  1  0.633  0.365  0.093  1.0
  Li  Li1  1  0.865  0.855  0.587  1.0
  Li  Li2  1  0.365  0.145  0.413  1.0
  Li  Li3  1  0.133  0.635  0.907  1.0
  Sc  Sc4  1  0.500  0.751  0.744  1.0
  Sc  Sc5  1  0.000  0.249  0.256  1.0
  P  P6  1  0.843  0.881  0.985  1.0
  P  P7  1  0.650  0.387  0.474  1.0
  P  P8  1  0.150  0.613  0.526  1.0
  P  P9  1  0.343  0.119  0.015  1.0
  H  H10  1  0.980  0.210  0.765  1.0
  H  H11  1  0.480  0.790  0.235  1.0
  O  O12  1  0.823  0.109  0.088  1.0
  O  O13  1  0.676  0.607  0.586  1.0
  O  O14  1  0.176  0.393  0.414  1.0
  O  O15  1  0.323  0.891  0.912  1.0
  O  O16  1  0.932  0.006  0.800  1.0
  O  O17  1  0.560  0.508  0.299  1.0
  O  O18  1  0.060  0.492  0.701  1.0
  O  O19  1  0.432  0.994  0.200  1.0
  O  O20  1  0.683  0.761  0.936  1.0
  O  O21  1  0.815  0.264  0.435  1.0
  O  O22  1  0.315  0.736  0.565  1.0
  O  O23  1  0.183  0.239  0.064  1.0
  O  O24  1  0.954  0.643  0.085  1.0
  O  O25  1  0.545  0.144  0.585  1.0
  O  O26  1  0.045  0.856  0.415  1.0
  O  O27  1  0.454  0.357  0.915  1.0
[/CIF]
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The material described by Li2ScP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(8) atom. Sc(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form ScO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. H(1) is bonded in a linear geometry to one O(3) and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Sc(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(2), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Sc(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(2), one Sc(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ScP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   4.913
_cell_length_c   7.760
_cell_angle_alpha   76.010
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.077
_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
  Li  Li0  1  0.633  0.365  0.093  1.0
  Li  Li1  1  0.865  0.855  0.587  1.0
  Li  Li2  1  0.365  0.145  0.413  1.0
  Li  Li3  1  0.133  0.635  0.907  1.0
  Sc  Sc4  1  0.500  0.751  0.744  1.0
  Sc  Sc5  1  0.000  0.249  0.256  1.0
  P  P6  1  0.843  0.881  0.985  1.0
  P  P7  1  0.650  0.387  0.474  1.0
  P  P8  1  0.150  0.613  0.526  1.0
  P  P9  1  0.343  0.119  0.015  1.0
  H  H10  1  0.980  0.210  0.765  1.0
  H  H11  1  0.480  0.790  0.235  1.0
  O  O12  1  0.823  0.109  0.088  1.0
  O  O13  1  0.676  0.607  0.586  1.0
  O  O14  1  0.176  0.393  0.414  1.0
  O  O15  1  0.323  0.891  0.912  1.0
  O  O16  1  0.932  0.006  0.800  1.0
  O  O17  1  0.560  0.508  0.299  1.0
  O  O18  1  0.060  0.492  0.701  1.0
  O  O19  1  0.432  0.994  0.200  1.0
  O  O20  1  0.683  0.761  0.936  1.0
  O  O21  1  0.815  0.264  0.435  1.0
  O  O22  1  0.315  0.736  0.565  1.0
  O  O23  1  0.183  0.239  0.064  1.0
  O  O24  1  0.954  0.643  0.085  1.0
  O  O25  1  0.545  0.144  0.585  1.0
  O  O26  1  0.045  0.856  0.415  1.0
  O  O27  1  0.454  0.357  0.915  1.0
[/CIF]
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