The material structure described by CaAlSiO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), one Al(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCa2AlSi tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAlSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.403
_cell_length_c   7.030
_cell_angle_alpha   76.930
_cell_angle_beta   76.930
_cell_angle_gamma   106.973
_symmetry_Int_Tables_number   1
_cell_volume   181.595
_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  0.673  0.327  0.750  1.0
  Ca  Ca1  1  0.327  0.673  0.250  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.315  0.685  0.750  1.0
  Si  Si5  1  0.685  0.315  0.250  1.0
  O  O6  1  0.939  0.061  0.750  1.0
  O  O7  1  0.061  0.939  0.250  1.0
  O  O8  1  0.306  0.886  0.894  1.0
  O  O9  1  0.694  0.114  0.106  1.0
  O  O10  1  0.114  0.694  0.606  1.0
  O  O11  1  0.886  0.306  0.394  1.0
  O  O12  1  0.630  0.760  0.605  1.0
  O  O13  1  0.370  0.240  0.395  1.0
  O  O14  1  0.240  0.370  0.895  1.0
  O  O15  1  0.760  0.630  0.105  1.0
[/CIF]
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The material structure described by CaAlSiO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), one Al(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCa2AlSi tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAlSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.403
_cell_length_c   7.030
_cell_angle_alpha   76.930
_cell_angle_beta   76.930
_cell_angle_gamma   106.973
_symmetry_Int_Tables_number   1
_cell_volume   181.595
_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  0.673  0.327  0.750  1.0
  Ca  Ca1  1  0.327  0.673  0.250  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.315  0.685  0.750  1.0
  Si  Si5  1  0.685  0.315  0.250  1.0
  O  O6  1  0.939  0.061  0.750  1.0
  O  O7  1  0.061  0.939  0.250  1.0
  O  O8  1  0.306  0.886  0.894  1.0
  O  O9  1  0.694  0.114  0.106  1.0
  O  O10  1  0.114  0.694  0.606  1.0
  O  O11  1  0.886  0.306  0.394  1.0
  O  O12  1  0.630  0.760  0.605  1.0
  O  O13  1  0.370  0.240  0.395  1.0
  O  O14  1  0.240  0.370  0.895  1.0
  O  O15  1  0.760  0.630  0.105  1.0
[/CIF]
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