The crystal structure described by YScSi2O7 crystallizes in the monoclinic C2 space group. Y(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Sc(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ScO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Y(1)O6 pentagonal pyramids. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra, corners with three equivalent Y(1)O6 pentagonal pyramids, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Y(1), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Sc(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Y(1), one Sc(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YScSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.544
_cell_length_b   5.544
_cell_length_c   4.742
_cell_angle_alpha   82.793
_cell_angle_beta   82.793
_cell_angle_gamma   104.876
_symmetry_Int_Tables_number   1
_cell_volume   137.874
_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
  Y  Y0  1  0.999  0.001  0.000  1.0
  Sc  Sc1  1  0.385  0.615  0.000  1.0
  Si  Si2  1  0.479  0.080  0.412  1.0
  Si  Si3  1  0.920  0.521  0.588  1.0
  O  O4  1  0.594  0.899  0.213  1.0
  O  O5  1  0.101  0.406  0.787  1.0
  O  O6  1  0.729  0.271  0.500  1.0
  O  O7  1  0.083  0.687  0.282  1.0
  O  O8  1  0.313  0.917  0.718  1.0
  O  O9  1  0.324  0.240  0.223  1.0
  O  O10  1  0.760  0.676  0.777  1.0
[/CIF]
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The crystal structure described by YScSi2O7 crystallizes in the monoclinic C2 space group. Y(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Sc(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ScO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Y(1)O6 pentagonal pyramids. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra, corners with three equivalent Y(1)O6 pentagonal pyramids, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Y(1), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Sc(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Y(1), one Sc(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YScSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.544
_cell_length_b   5.544
_cell_length_c   4.742
_cell_angle_alpha   82.793
_cell_angle_beta   82.793
_cell_angle_gamma   104.876
_symmetry_Int_Tables_number   1
_cell_volume   137.874
_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
  Y  Y0  1  0.999  0.001  0.000  1.0
  Sc  Sc1  1  0.385  0.615  0.000  1.0
  Si  Si2  1  0.479  0.080  0.412  1.0
  Si  Si3  1  0.920  0.521  0.588  1.0
  O  O4  1  0.594  0.899  0.213  1.0
  O  O5  1  0.101  0.406  0.787  1.0
  O  O6  1  0.729  0.271  0.500  1.0
  O  O7  1  0.083  0.687  0.282  1.0
  O  O8  1  0.313  0.917  0.718  1.0
  O  O9  1  0.324  0.240  0.223  1.0
  O  O10  1  0.760  0.676  0.777  1.0
[/CIF]
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