The compound described by CaFeSiO5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_CaFeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.525
_cell_length_b   6.977
_cell_length_c   8.857
_cell_angle_alpha   89.833
_cell_angle_beta   143.316
_cell_angle_gamma   76.188
_symmetry_Int_Tables_number   1
_cell_volume   186.598
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.499  0.247  0.170  1.0
  Ca  Ca1  1  0.494  0.745  0.828  1.0
  Fe  Fe2  1  0.496  0.496  0.499  1.0
  Fe  Fe3  1  0.497  0.996  0.499  1.0
  Si  Si4  1  0.497  0.246  0.818  1.0
  Si  Si5  1  0.496  0.746  0.180  1.0
  O  O6  1  0.293  0.109  0.613  1.0
  O  O7  1  0.704  0.380  0.817  1.0
  O  O8  1  0.699  0.883  0.385  1.0
  O  O9  1  0.289  0.611  0.181  1.0
  O  O10  1  0.863  0.585  0.246  1.0
  O  O11  1  0.128  0.906  0.876  1.0
  O  O12  1  0.130  0.407  0.752  1.0
  O  O13  1  0.865  0.086  0.122  1.0
  O  O14  1  0.497  0.745  0.569  1.0
  O  O15  1  0.496  0.246  0.429  1.0
[/CIF]
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The compound described by CaFeSiO5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_CaFeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.525
_cell_length_b   6.977
_cell_length_c   8.857
_cell_angle_alpha   89.833
_cell_angle_beta   143.316
_cell_angle_gamma   76.188
_symmetry_Int_Tables_number   1
_cell_volume   186.598
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.499  0.247  0.170  1.0
  Ca  Ca1  1  0.494  0.745  0.828  1.0
  Fe  Fe2  1  0.496  0.496  0.499  1.0
  Fe  Fe3  1  0.497  0.996  0.499  1.0
  Si  Si4  1  0.497  0.246  0.818  1.0
  Si  Si5  1  0.496  0.746  0.180  1.0
  O  O6  1  0.293  0.109  0.613  1.0
  O  O7  1  0.704  0.380  0.817  1.0
  O  O8  1  0.699  0.883  0.385  1.0
  O  O9  1  0.289  0.611  0.181  1.0
  O  O10  1  0.863  0.585  0.246  1.0
  O  O11  1  0.128  0.906  0.876  1.0
  O  O12  1  0.130  0.407  0.752  1.0
  O  O13  1  0.865  0.086  0.122  1.0
  O  O14  1  0.497  0.745  0.569  1.0
  O  O15  1  0.496  0.246  0.429  1.0
[/CIF]
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