The compound described by Na2ScIn(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent In(1)O6 octahedra. In(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form InO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one In(1)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-59°. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(2), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one In(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Sc(1), one In(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Sc(1), one In(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_Na2ScIn(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   6.806
_cell_length_c   5.422
_cell_angle_alpha   77.353
_cell_angle_beta   77.353
_cell_angle_gamma   85.133
_symmetry_Int_Tables_number   1
_cell_volume   238.924
_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  0.303  0.697  0.500  1.0
  Na  Na1  1  0.697  0.303  0.000  1.0
  Sc  Sc2  1  0.891  0.109  0.500  1.0
  In  In3  1  0.104  0.896  0.000  1.0
  Si  Si4  1  0.796  0.622  0.496  1.0
  Si  Si5  1  0.378  0.204  0.504  1.0
  Si  Si6  1  0.205  0.377  0.005  1.0
  Si  Si7  1  0.623  0.795  0.995  1.0
  O  O8  1  0.885  0.393  0.560  1.0
  O  O9  1  0.607  0.115  0.440  1.0
  O  O10  1  0.112  0.601  0.933  1.0
  O  O11  1  0.399  0.888  0.067  1.0
  O  O12  1  0.662  0.641  0.268  1.0
  O  O13  1  0.359  0.338  0.732  1.0
  O  O14  1  0.341  0.358  0.231  1.0
  O  O15  1  0.642  0.659  0.769  1.0
  O  O16  1  0.958  0.803  0.404  1.0
  O  O17  1  0.197  0.042  0.596  1.0
  O  O18  1  0.038  0.199  0.106  1.0
  O  O19  1  0.801  0.962  0.894  1.0
[/CIF]
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The compound described by Na2ScIn(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent In(1)O6 octahedra. In(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form InO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one In(1)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-59°. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(2), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one In(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Sc(1), one In(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Sc(1), one In(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_Na2ScIn(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   6.806
_cell_length_c   5.422
_cell_angle_alpha   77.353
_cell_angle_beta   77.353
_cell_angle_gamma   85.133
_symmetry_Int_Tables_number   1
_cell_volume   238.924
_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  0.303  0.697  0.500  1.0
  Na  Na1  1  0.697  0.303  0.000  1.0
  Sc  Sc2  1  0.891  0.109  0.500  1.0
  In  In3  1  0.104  0.896  0.000  1.0
  Si  Si4  1  0.796  0.622  0.496  1.0
  Si  Si5  1  0.378  0.204  0.504  1.0
  Si  Si6  1  0.205  0.377  0.005  1.0
  Si  Si7  1  0.623  0.795  0.995  1.0
  O  O8  1  0.885  0.393  0.560  1.0
  O  O9  1  0.607  0.115  0.440  1.0
  O  O10  1  0.112  0.601  0.933  1.0
  O  O11  1  0.399  0.888  0.067  1.0
  O  O12  1  0.662  0.641  0.268  1.0
  O  O13  1  0.359  0.338  0.732  1.0
  O  O14  1  0.341  0.358  0.231  1.0
  O  O15  1  0.642  0.659  0.769  1.0
  O  O16  1  0.958  0.803  0.404  1.0
  O  O17  1  0.197  0.042  0.596  1.0
  O  O18  1  0.038  0.199  0.106  1.0
  O  O19  1  0.801  0.962  0.894  1.0
[/CIF]
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