The material structure described by NaSc3P8(H7O12)2 crystallizes in the triclinic P-1 space group. Na(1) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form NaO6 octahedra that share corners with two equivalent P(2)HO3 tetrahedra, corners with two equivalent P(3)HO3 tetrahedra, and corners with two equivalent P(4)HO3 tetrahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form ScO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra, corners with two equivalent P(2)HO3 tetrahedra, and corners with two equivalent P(3)HO3 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form ScO6 octahedra that share  a cornercorner with one P(2)HO3 tetrahedra,  a cornercorner with one P(3)HO3 tetrahedra, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(4)HO3 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Sc(1)O6 octahedra, and  a cornercorner with one Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-58°. In the third P site, P(3) is bonded to one H(3), one O(7), one O(8), and one O(9) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Sc(1)O6 octahedra, and  a cornercorner with one Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the fourth P site, P(4) is bonded to one H(4), one O(10), one O(11), and one O(12) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(9) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(3) and one O(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sc(2), one P(1), and one H(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one P(2), and one H(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Na(1), one P(3), and one H(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one P(4), and one H(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSc3P8(H7O12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.711
_cell_length_b   9.772
_cell_length_c   9.807
_cell_angle_alpha   115.688
_cell_angle_beta   101.884
_cell_angle_gamma   101.222
_symmetry_Int_Tables_number   1
_cell_volume   616.970
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Sc  Sc1  1  0.000  0.500  0.000  1.0
  Sc  Sc2  1  0.503  0.237  0.282  1.0
  Sc  Sc3  1  0.497  0.763  0.718  1.0
  P  P4  1  0.788  0.525  0.662  1.0
  P  P5  1  0.212  0.475  0.338  1.0
  P  P6  1  0.687  0.121  0.730  1.0
  P  P7  1  0.313  0.879  0.270  1.0
  P  P8  1  0.703  0.568  0.241  1.0
  P  P9  1  0.297  0.432  0.759  1.0
  P  P10  1  0.779  0.003  0.124  1.0
  P  P11  1  0.221  0.997  0.876  1.0
  H  H12  1  0.956  0.561  0.629  1.0
  H  H13  1  0.044  0.439  0.371  1.0
  H  H14  1  0.515  0.150  0.708  1.0
  H  H15  1  0.485  0.850  0.292  1.0
  H  H16  1  0.533  0.582  0.172  1.0
  H  H17  1  0.467  0.418  0.828  1.0
  H  H18  1  0.937  0.088  0.109  1.0
  H  H19  1  0.063  0.912  0.891  1.0
  H  H20  1  0.755  0.710  0.498  1.0
  H  H21  1  0.245  0.290  0.502  1.0
  H  H22  1  0.734  0.211  0.567  1.0
  H  H23  1  0.266  0.789  0.433  1.0
  H  H24  1  0.874  0.816  0.150  1.0
  H  H25  1  0.126  0.184  0.850  1.0
  O  O26  1  0.839  0.535  0.826  1.0
  O  O27  1  0.161  0.465  0.174  1.0
  O  O28  1  0.696  0.649  0.653  1.0
  O  O29  1  0.304  0.351  0.347  1.0
  O  O30  1  0.669  0.350  0.530  1.0
  O  O31  1  0.331  0.650  0.470  1.0
  O  O32  1  0.829  0.258  0.887  1.0
  O  O33  1  0.171  0.742  0.113  1.0
  O  O34  1  0.659  0.955  0.709  1.0
  O  O35  1  0.341  0.045  0.291  1.0
  O  O36  1  0.749  0.117  0.582  1.0
  O  O37  1  0.251  0.883  0.418  1.0
  O  O38  1  0.662  0.423  0.262  1.0
  O  O39  1  0.338  0.577  0.738  1.0
  O  O40  1  0.829  0.580  0.144  1.0
  O  O41  1  0.171  0.420  0.856  1.0
  O  O42  1  0.796  0.727  0.415  1.0
  O  O43  1  0.204  0.273  0.585  1.0
  O  O44  1  0.648  0.872  0.961  1.0
  O  O45  1  0.352  0.128  0.039  1.0
  O  O46  1  0.703  0.121  0.233  1.0
  O  O47  1  0.297  0.879  0.767  1.0
  O  O48  1  0.864  0.920  0.221  1.0
  O  O49  1  0.136  0.080  0.779  1.0
[/CIF]
.
The material structure described by NaSc3P8(H7O12)2 crystallizes in the triclinic P-1 space group. Na(1) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form NaO6 octahedra that share corners with two equivalent P(2)HO3 tetrahedra, corners with two equivalent P(3)HO3 tetrahedra, and corners with two equivalent P(4)HO3 tetrahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form ScO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra, corners with two equivalent P(2)HO3 tetrahedra, and corners with two equivalent P(3)HO3 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form ScO6 octahedra that share  a cornercorner with one P(2)HO3 tetrahedra,  a cornercorner with one P(3)HO3 tetrahedra, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(4)HO3 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Sc(1)O6 octahedra, and  a cornercorner with one Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-58°. In the third P site, P(3) is bonded to one H(3), one O(7), one O(8), and one O(9) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Sc(1)O6 octahedra, and  a cornercorner with one Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the fourth P site, P(4) is bonded to one H(4), one O(10), one O(11), and one O(12) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(9) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(3) and one O(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sc(2), one P(1), and one H(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one P(2), and one H(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Na(1), one P(3), and one H(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one P(4), and one H(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSc3P8(H7O12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.711
_cell_length_b   9.772
_cell_length_c   9.807
_cell_angle_alpha   115.688
_cell_angle_beta   101.884
_cell_angle_gamma   101.222
_symmetry_Int_Tables_number   1
_cell_volume   616.970
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Sc  Sc1  1  0.000  0.500  0.000  1.0
  Sc  Sc2  1  0.503  0.237  0.282  1.0
  Sc  Sc3  1  0.497  0.763  0.718  1.0
  P  P4  1  0.788  0.525  0.662  1.0
  P  P5  1  0.212  0.475  0.338  1.0
  P  P6  1  0.687  0.121  0.730  1.0
  P  P7  1  0.313  0.879  0.270  1.0
  P  P8  1  0.703  0.568  0.241  1.0
  P  P9  1  0.297  0.432  0.759  1.0
  P  P10  1  0.779  0.003  0.124  1.0
  P  P11  1  0.221  0.997  0.876  1.0
  H  H12  1  0.956  0.561  0.629  1.0
  H  H13  1  0.044  0.439  0.371  1.0
  H  H14  1  0.515  0.150  0.708  1.0
  H  H15  1  0.485  0.850  0.292  1.0
  H  H16  1  0.533  0.582  0.172  1.0
  H  H17  1  0.467  0.418  0.828  1.0
  H  H18  1  0.937  0.088  0.109  1.0
  H  H19  1  0.063  0.912  0.891  1.0
  H  H20  1  0.755  0.710  0.498  1.0
  H  H21  1  0.245  0.290  0.502  1.0
  H  H22  1  0.734  0.211  0.567  1.0
  H  H23  1  0.266  0.789  0.433  1.0
  H  H24  1  0.874  0.816  0.150  1.0
  H  H25  1  0.126  0.184  0.850  1.0
  O  O26  1  0.839  0.535  0.826  1.0
  O  O27  1  0.161  0.465  0.174  1.0
  O  O28  1  0.696  0.649  0.653  1.0
  O  O29  1  0.304  0.351  0.347  1.0
  O  O30  1  0.669  0.350  0.530  1.0
  O  O31  1  0.331  0.650  0.470  1.0
  O  O32  1  0.829  0.258  0.887  1.0
  O  O33  1  0.171  0.742  0.113  1.0
  O  O34  1  0.659  0.955  0.709  1.0
  O  O35  1  0.341  0.045  0.291  1.0
  O  O36  1  0.749  0.117  0.582  1.0
  O  O37  1  0.251  0.883  0.418  1.0
  O  O38  1  0.662  0.423  0.262  1.0
  O  O39  1  0.338  0.577  0.738  1.0
  O  O40  1  0.829  0.580  0.144  1.0
  O  O41  1  0.171  0.420  0.856  1.0
  O  O42  1  0.796  0.727  0.415  1.0
  O  O43  1  0.204  0.273  0.585  1.0
  O  O44  1  0.648  0.872  0.961  1.0
  O  O45  1  0.352  0.128  0.039  1.0
  O  O46  1  0.703  0.121  0.233  1.0
  O  O47  1  0.297  0.879  0.767  1.0
  O  O48  1  0.864  0.920  0.221  1.0
  O  O49  1  0.136  0.080  0.779  1.0
[/CIF]
.