The compound described by Ca3SiO crystallizes in the orthorhombic Imma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted linear geometry to four equivalent Si(1) and two equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted linear geometry to four equivalent Si(1) and two equivalent O(1) atoms. Si(1) is bonded to four equivalent Ca(1) and eight equivalent Ca(2) atoms to form distorted SiCa12 cuboctahedra that share corners with twelve equivalent Si(1)Ca12 cuboctahedra, faces with six equivalent Si(1)Ca12 cuboctahedra, and faces with eight equivalent O(1)Ca6 octahedra. O(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form OCa6 octahedra that share corners with six equivalent O(1)Ca6 octahedra and faces with eight equivalent Si(1)Ca12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-11°. is represented by the CIF card [CIF]
data_Ca3SiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.657
_cell_length_b   6.657
_cell_length_c   6.657
_cell_angle_alpha   120.064
_cell_angle_beta   119.874
_cell_angle_gamma   90.054
_symmetry_Int_Tables_number   1
_cell_volume   208.684
_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  0.784  0.250  0.534  1.0
  Ca  Ca1  1  0.216  0.750  0.466  1.0
  Ca  Ca2  1  0.267  0.267  0.500  1.0
  Ca  Ca3  1  0.733  0.233  0.000  1.0
  Ca  Ca4  1  0.733  0.733  0.500  1.0
  Ca  Ca5  1  0.267  0.767  0.000  1.0
  Si  Si6  1  0.749  0.750  0.999  1.0
  Si  Si7  1  0.251  0.250  0.001  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by Ca3SiO crystallizes in the orthorhombic Imma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted linear geometry to four equivalent Si(1) and two equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted linear geometry to four equivalent Si(1) and two equivalent O(1) atoms. Si(1) is bonded to four equivalent Ca(1) and eight equivalent Ca(2) atoms to form distorted SiCa12 cuboctahedra that share corners with twelve equivalent Si(1)Ca12 cuboctahedra, faces with six equivalent Si(1)Ca12 cuboctahedra, and faces with eight equivalent O(1)Ca6 octahedra. O(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form OCa6 octahedra that share corners with six equivalent O(1)Ca6 octahedra and faces with eight equivalent Si(1)Ca12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-11°. is represented by the CIF card [CIF]
data_Ca3SiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.657
_cell_length_b   6.657
_cell_length_c   6.657
_cell_angle_alpha   120.064
_cell_angle_beta   119.874
_cell_angle_gamma   90.054
_symmetry_Int_Tables_number   1
_cell_volume   208.684
_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  0.784  0.250  0.534  1.0
  Ca  Ca1  1  0.216  0.750  0.466  1.0
  Ca  Ca2  1  0.267  0.267  0.500  1.0
  Ca  Ca3  1  0.733  0.233  0.000  1.0
  Ca  Ca4  1  0.733  0.733  0.500  1.0
  Ca  Ca5  1  0.267  0.767  0.000  1.0
  Si  Si6  1  0.749  0.750  0.999  1.0
  Si  Si7  1  0.251  0.250  0.001  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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