The material described by SrSc2O4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a distorted trigonal planar geometry to one O(6) and two equivalent O(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form a mixture of corner and face-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the second Sc site, Sc(2) is bonded to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing ScO6 octahedra. The corner-sharing octahedra are not tilted. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Sc(2) and two equivalent Sc(3) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Sc(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Sc(1) atoms. In the seventh O site, O(7) is bonded in a distorted square co-planar geometry to two equivalent Sc(2) and two equivalent Sc(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.671
_cell_length_b   5.671
_cell_length_c   20.512
_cell_angle_alpha   89.779
_cell_angle_beta   89.779
_cell_angle_gamma   61.297
_symmetry_Int_Tables_number   1
_cell_volume   578.674
_cell_formula_units_Z   6
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
  Sr  Sr0  1  0.445  0.225  0.646  1.0
  Sr  Sr1  1  0.225  0.445  0.146  1.0
  Sr  Sr2  1  0.110  0.890  0.750  1.0
  Sr  Sr3  1  0.890  0.110  0.250  1.0
  Sr  Sr4  1  0.555  0.775  0.354  1.0
  Sr  Sr5  1  0.775  0.555  0.854  1.0
  Sc  Sc6  1  0.443  0.219  0.806  1.0
  Sc  Sc7  1  0.219  0.443  0.306  1.0
  Sc  Sc8  1  0.457  0.216  0.948  1.0
  Sc  Sc9  1  0.216  0.457  0.448  1.0
  Sc  Sc10  1  0.115  0.879  0.929  1.0
  Sc  Sc11  1  0.879  0.115  0.429  1.0
  Sc  Sc12  1  0.121  0.885  0.571  1.0
  Sc  Sc13  1  0.885  0.121  0.071  1.0
  Sc  Sc14  1  0.784  0.543  0.552  1.0
  Sc  Sc15  1  0.543  0.784  0.052  1.0
  Sc  Sc16  1  0.781  0.557  0.694  1.0
  Sc  Sc17  1  0.557  0.781  0.194  1.0
  O  O18  1  0.205  0.099  0.003  1.0
  O  O19  1  0.099  0.205  0.503  1.0
  O  O20  1  0.355  0.982  0.874  1.0
  O  O21  1  0.982  0.355  0.374  1.0
  O  O22  1  0.329  0.104  0.252  1.0
  O  O23  1  0.104  0.329  0.752  1.0
  O  O24  1  0.221  0.529  0.881  1.0
  O  O25  1  0.529  0.221  0.381  1.0
  O  O26  1  0.775  0.120  0.875  1.0
  O  O27  1  0.120  0.775  0.375  1.0
  O  O28  1  0.537  0.463  0.750  1.0
  O  O29  1  0.500  0.500  0.500  1.0
  O  O30  1  0.500  0.500  0.000  1.0
  O  O31  1  0.463  0.537  0.250  1.0
  O  O32  1  0.880  0.225  0.625  1.0
  O  O33  1  0.225  0.880  0.125  1.0
  O  O34  1  0.471  0.779  0.619  1.0
  O  O35  1  0.779  0.471  0.119  1.0
  O  O36  1  0.671  0.896  0.748  1.0
  O  O37  1  0.896  0.671  0.248  1.0
  O  O38  1  0.018  0.645  0.626  1.0
  O  O39  1  0.645  0.018  0.126  1.0
  O  O40  1  0.795  0.901  0.997  1.0
  O  O41  1  0.901  0.795  0.497  1.0
[/CIF]
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The material described by SrSc2O4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a distorted trigonal planar geometry to one O(6) and two equivalent O(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form a mixture of corner and face-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the second Sc site, Sc(2) is bonded to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing ScO6 octahedra. The corner-sharing octahedra are not tilted. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and two equivalent O(1) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Sc(2) and two equivalent Sc(3) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Sc(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Sc(1) atoms. In the seventh O site, O(7) is bonded in a distorted square co-planar geometry to two equivalent Sc(2) and two equivalent Sc(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.671
_cell_length_b   5.671
_cell_length_c   20.512
_cell_angle_alpha   89.779
_cell_angle_beta   89.779
_cell_angle_gamma   61.297
_symmetry_Int_Tables_number   1
_cell_volume   578.674
_cell_formula_units_Z   6
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
  Sr  Sr0  1  0.445  0.225  0.646  1.0
  Sr  Sr1  1  0.225  0.445  0.146  1.0
  Sr  Sr2  1  0.110  0.890  0.750  1.0
  Sr  Sr3  1  0.890  0.110  0.250  1.0
  Sr  Sr4  1  0.555  0.775  0.354  1.0
  Sr  Sr5  1  0.775  0.555  0.854  1.0
  Sc  Sc6  1  0.443  0.219  0.806  1.0
  Sc  Sc7  1  0.219  0.443  0.306  1.0
  Sc  Sc8  1  0.457  0.216  0.948  1.0
  Sc  Sc9  1  0.216  0.457  0.448  1.0
  Sc  Sc10  1  0.115  0.879  0.929  1.0
  Sc  Sc11  1  0.879  0.115  0.429  1.0
  Sc  Sc12  1  0.121  0.885  0.571  1.0
  Sc  Sc13  1  0.885  0.121  0.071  1.0
  Sc  Sc14  1  0.784  0.543  0.552  1.0
  Sc  Sc15  1  0.543  0.784  0.052  1.0
  Sc  Sc16  1  0.781  0.557  0.694  1.0
  Sc  Sc17  1  0.557  0.781  0.194  1.0
  O  O18  1  0.205  0.099  0.003  1.0
  O  O19  1  0.099  0.205  0.503  1.0
  O  O20  1  0.355  0.982  0.874  1.0
  O  O21  1  0.982  0.355  0.374  1.0
  O  O22  1  0.329  0.104  0.252  1.0
  O  O23  1  0.104  0.329  0.752  1.0
  O  O24  1  0.221  0.529  0.881  1.0
  O  O25  1  0.529  0.221  0.381  1.0
  O  O26  1  0.775  0.120  0.875  1.0
  O  O27  1  0.120  0.775  0.375  1.0
  O  O28  1  0.537  0.463  0.750  1.0
  O  O29  1  0.500  0.500  0.500  1.0
  O  O30  1  0.500  0.500  0.000  1.0
  O  O31  1  0.463  0.537  0.250  1.0
  O  O32  1  0.880  0.225  0.625  1.0
  O  O33  1  0.225  0.880  0.125  1.0
  O  O34  1  0.471  0.779  0.619  1.0
  O  O35  1  0.779  0.471  0.119  1.0
  O  O36  1  0.671  0.896  0.748  1.0
  O  O37  1  0.896  0.671  0.248  1.0
  O  O38  1  0.018  0.645  0.626  1.0
  O  O39  1  0.645  0.018  0.126  1.0
  O  O40  1  0.795  0.901  0.997  1.0
  O  O41  1  0.901  0.795  0.497  1.0
[/CIF]
.