The crystal structure described by Ca3SiO5 crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with four equivalent Ca(1)O6 octahedra, and faces with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-73°. Si(1) is bonded to one O(3) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with twelve equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca(1) and one Si(1) atom. In the second O site, O(2) is bonded to six equivalent Ca(1) atoms to form OCa6 octahedra that share corners with six equivalent O(3)Ca3Si tetrahedra and faces with two equivalent O(2)Ca6 octahedra. In the third O site, O(3) is bonded to three equivalent Ca(1) and one Si(1) atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedral tilt angles range from 13-59°. is represented by the CIF file [CIF]
data_Ca3SiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.251
_cell_length_b   7.251
_cell_length_c   5.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   253.057
_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  0.151  0.849  0.766  1.0
  Ca  Ca1  1  0.151  0.302  0.766  1.0
  Ca  Ca2  1  0.302  0.151  0.266  1.0
  Ca  Ca3  1  0.698  0.849  0.766  1.0
  Ca  Ca4  1  0.849  0.698  0.266  1.0
  Ca  Ca5  1  0.849  0.151  0.266  1.0
  Si  Si6  1  0.333  0.667  0.236  1.0
  Si  Si7  1  0.667  0.333  0.736  1.0
  O  O8  1  0.209  0.791  0.336  1.0
  O  O9  1  0.000  0.000  0.524  1.0
  O  O10  1  0.000  0.000  0.024  1.0
  O  O11  1  0.209  0.419  0.336  1.0
  O  O12  1  0.333  0.667  0.935  1.0
  O  O13  1  0.581  0.791  0.336  1.0
  O  O14  1  0.419  0.209  0.836  1.0
  O  O15  1  0.667  0.333  0.435  1.0
  O  O16  1  0.791  0.581  0.836  1.0
  O  O17  1  0.791  0.209  0.836  1.0
[/CIF]
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The crystal structure described by Ca3SiO5 crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with four equivalent Ca(1)O6 octahedra, and faces with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-73°. Si(1) is bonded to one O(3) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with twelve equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca(1) and one Si(1) atom. In the second O site, O(2) is bonded to six equivalent Ca(1) atoms to form OCa6 octahedra that share corners with six equivalent O(3)Ca3Si tetrahedra and faces with two equivalent O(2)Ca6 octahedra. In the third O site, O(3) is bonded to three equivalent Ca(1) and one Si(1) atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedral tilt angles range from 13-59°. is represented by the CIF file [CIF]
data_Ca3SiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.251
_cell_length_b   7.251
_cell_length_c   5.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   253.057
_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  0.151  0.849  0.766  1.0
  Ca  Ca1  1  0.151  0.302  0.766  1.0
  Ca  Ca2  1  0.302  0.151  0.266  1.0
  Ca  Ca3  1  0.698  0.849  0.766  1.0
  Ca  Ca4  1  0.849  0.698  0.266  1.0
  Ca  Ca5  1  0.849  0.151  0.266  1.0
  Si  Si6  1  0.333  0.667  0.236  1.0
  Si  Si7  1  0.667  0.333  0.736  1.0
  O  O8  1  0.209  0.791  0.336  1.0
  O  O9  1  0.000  0.000  0.524  1.0
  O  O10  1  0.000  0.000  0.024  1.0
  O  O11  1  0.209  0.419  0.336  1.0
  O  O12  1  0.333  0.667  0.935  1.0
  O  O13  1  0.581  0.791  0.336  1.0
  O  O14  1  0.419  0.209  0.836  1.0
  O  O15  1  0.667  0.333  0.435  1.0
  O  O16  1  0.791  0.581  0.836  1.0
  O  O17  1  0.791  0.209  0.836  1.0
[/CIF]
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