The material structure described by FeSiO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Si(1) atom. is represented by the CIF file [CIF]
data_FeSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.368
_cell_length_b   6.847
_cell_length_c   6.847
_cell_angle_alpha   80.825
_cell_angle_beta   73.397
_cell_angle_gamma   73.397
_symmetry_Int_Tables_number   1
_cell_volume   230.276
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.750  0.206  0.794  1.0
  Fe  Fe1  1  0.250  0.080  0.920  1.0
  Fe  Fe2  1  0.250  0.794  0.206  1.0
  Fe  Fe3  1  0.750  0.920  0.080  1.0
  Si  Si4  1  0.275  0.601  0.779  1.0
  Si  Si5  1  0.225  0.221  0.399  1.0
  Si  Si6  1  0.725  0.399  0.221  1.0
  Si  Si7  1  0.775  0.779  0.601  1.0
  O  O8  1  0.041  0.621  0.661  1.0
  O  O9  1  0.628  0.636  0.132  1.0
  O  O10  1  0.541  0.661  0.621  1.0
  O  O11  1  0.959  0.379  0.339  1.0
  O  O12  1  0.872  0.868  0.364  1.0
  O  O13  1  0.372  0.364  0.868  1.0
  O  O14  1  0.647  0.953  0.769  1.0
  O  O15  1  0.353  0.047  0.231  1.0
  O  O16  1  0.853  0.231  0.047  1.0
  O  O17  1  0.459  0.339  0.379  1.0
  O  O18  1  0.128  0.132  0.636  1.0
  O  O19  1  0.147  0.769  0.953  1.0
[/CIF]
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The material structure described by FeSiO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Si(1) atom. is represented by the CIF file [CIF]
data_FeSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.368
_cell_length_b   6.847
_cell_length_c   6.847
_cell_angle_alpha   80.825
_cell_angle_beta   73.397
_cell_angle_gamma   73.397
_symmetry_Int_Tables_number   1
_cell_volume   230.276
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.750  0.206  0.794  1.0
  Fe  Fe1  1  0.250  0.080  0.920  1.0
  Fe  Fe2  1  0.250  0.794  0.206  1.0
  Fe  Fe3  1  0.750  0.920  0.080  1.0
  Si  Si4  1  0.275  0.601  0.779  1.0
  Si  Si5  1  0.225  0.221  0.399  1.0
  Si  Si6  1  0.725  0.399  0.221  1.0
  Si  Si7  1  0.775  0.779  0.601  1.0
  O  O8  1  0.041  0.621  0.661  1.0
  O  O9  1  0.628  0.636  0.132  1.0
  O  O10  1  0.541  0.661  0.621  1.0
  O  O11  1  0.959  0.379  0.339  1.0
  O  O12  1  0.872  0.868  0.364  1.0
  O  O13  1  0.372  0.364  0.868  1.0
  O  O14  1  0.647  0.953  0.769  1.0
  O  O15  1  0.353  0.047  0.231  1.0
  O  O16  1  0.853  0.231  0.047  1.0
  O  O17  1  0.459  0.339  0.379  1.0
  O  O18  1  0.128  0.132  0.636  1.0
  O  O19  1  0.147  0.769  0.953  1.0
[/CIF]
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