The compound described by Ca2Al3Si3O14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(10), one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Si(2)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(6), and two equivalent O(9) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. In the second Al site, Al(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Ca(1)O7 pentagonal bipyramids. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(4), and two equivalent O(9) atoms to form SiO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 51-56°. In the second Si site, Si(2) is bonded to one O(5), one O(8), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and corners with two equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. In the third Si site, Si(3) is bonded to one O(4), one O(7), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Ca(1)O7 pentagonal bipyramids, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Si(2) atom. In the third O site, O(11) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the fourth O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Al(2) atoms. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one Si(3) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Al(2), and one Si(2) atom. In the seventh O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(2), and one Si(3) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(2) and one Si(3) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one Si(2) atom. In the tenth O site, O(9) is bonded in a trigonal planar geometry to one Ca(2), one Al(1), and one Si(1) atom. In the eleventh O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Al3Si3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.390
_cell_length_b   10.390
_cell_length_c   8.670
_cell_angle_alpha   82.487
_cell_angle_beta   82.487
_cell_angle_gamma   33.036
_symmetry_Int_Tables_number   1
_cell_volume   505.433
_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  0.839  0.839  0.252  1.0
  Ca  Ca1  1  0.161  0.161  0.748  1.0
  Ca  Ca2  1  0.653  0.653  0.337  1.0
  Ca  Ca3  1  0.347  0.347  0.663  1.0
  Al  Al4  1  0.738  0.250  0.244  1.0
  Al  Al5  1  0.262  0.750  0.756  1.0
  Al  Al6  1  0.750  0.262  0.756  1.0
  Al  Al7  1  0.250  0.738  0.244  1.0
  Al  Al8  1  0.500  0.000  0.000  1.0
  Al  Al9  1  0.000  0.500  0.000  1.0
  Si  Si10  1  0.914  0.914  0.558  1.0
  Si  Si11  1  0.086  0.086  0.442  1.0
  Si  Si12  1  0.402  0.402  0.034  1.0
  Si  Si13  1  0.598  0.598  0.966  1.0
  Si  Si14  1  0.757  0.757  0.668  1.0
  Si  Si15  1  0.243  0.243  0.332  1.0
  O  O16  1  0.976  0.976  0.879  1.0
  O  O17  1  0.024  0.024  0.121  1.0
  O  O18  1  0.636  0.196  0.143  1.0
  O  O19  1  0.364  0.804  0.857  1.0
  O  O20  1  0.804  0.364  0.857  1.0
  O  O21  1  0.196  0.636  0.143  1.0
  O  O22  1  0.804  0.804  0.010  1.0
  O  O23  1  0.196  0.196  0.990  1.0
  O  O24  1  0.831  0.831  0.547  1.0
  O  O25  1  0.169  0.169  0.453  1.0
  O  O26  1  0.675  0.675  0.019  1.0
  O  O27  1  0.325  0.325  0.981  1.0
  O  O28  1  0.474  0.010  0.224  1.0
  O  O29  1  0.526  0.990  0.776  1.0
  O  O30  1  0.990  0.526  0.776  1.0
  O  O31  1  0.010  0.474  0.224  1.0
  O  O32  1  0.699  0.699  0.559  1.0
  O  O33  1  0.301  0.301  0.441  1.0
  O  O34  1  0.541  0.541  0.125  1.0
  O  O35  1  0.459  0.459  0.875  1.0
  O  O36  1  0.295  0.841  0.352  1.0
  O  O37  1  0.705  0.159  0.648  1.0
  O  O38  1  0.159  0.705  0.648  1.0
  O  O39  1  0.841  0.295  0.352  1.0
  O  O40  1  0.946  0.946  0.372  1.0
  O  O41  1  0.054  0.054  0.628  1.0
  O  O42  1  0.455  0.455  0.366  1.0
  O  O43  1  0.545  0.545  0.634  1.0
[/CIF]
.
The compound described by Ca2Al3Si3O14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(10), one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Si(2)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(6), and two equivalent O(9) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. In the second Al site, Al(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Ca(1)O7 pentagonal bipyramids. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(4), and two equivalent O(9) atoms to form SiO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 51-56°. In the second Si site, Si(2) is bonded to one O(5), one O(8), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and corners with two equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. In the third Si site, Si(3) is bonded to one O(4), one O(7), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Ca(1)O7 pentagonal bipyramids, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Si(2) atom. In the third O site, O(11) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the fourth O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Al(2) atoms. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one Si(3) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Al(2), and one Si(2) atom. In the seventh O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Al(2), and one Si(3) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(2) and one Si(3) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one Si(2) atom. In the tenth O site, O(9) is bonded in a trigonal planar geometry to one Ca(2), one Al(1), and one Si(1) atom. In the eleventh O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Al3Si3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.390
_cell_length_b   10.390
_cell_length_c   8.670
_cell_angle_alpha   82.487
_cell_angle_beta   82.487
_cell_angle_gamma   33.036
_symmetry_Int_Tables_number   1
_cell_volume   505.433
_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  0.839  0.839  0.252  1.0
  Ca  Ca1  1  0.161  0.161  0.748  1.0
  Ca  Ca2  1  0.653  0.653  0.337  1.0
  Ca  Ca3  1  0.347  0.347  0.663  1.0
  Al  Al4  1  0.738  0.250  0.244  1.0
  Al  Al5  1  0.262  0.750  0.756  1.0
  Al  Al6  1  0.750  0.262  0.756  1.0
  Al  Al7  1  0.250  0.738  0.244  1.0
  Al  Al8  1  0.500  0.000  0.000  1.0
  Al  Al9  1  0.000  0.500  0.000  1.0
  Si  Si10  1  0.914  0.914  0.558  1.0
  Si  Si11  1  0.086  0.086  0.442  1.0
  Si  Si12  1  0.402  0.402  0.034  1.0
  Si  Si13  1  0.598  0.598  0.966  1.0
  Si  Si14  1  0.757  0.757  0.668  1.0
  Si  Si15  1  0.243  0.243  0.332  1.0
  O  O16  1  0.976  0.976  0.879  1.0
  O  O17  1  0.024  0.024  0.121  1.0
  O  O18  1  0.636  0.196  0.143  1.0
  O  O19  1  0.364  0.804  0.857  1.0
  O  O20  1  0.804  0.364  0.857  1.0
  O  O21  1  0.196  0.636  0.143  1.0
  O  O22  1  0.804  0.804  0.010  1.0
  O  O23  1  0.196  0.196  0.990  1.0
  O  O24  1  0.831  0.831  0.547  1.0
  O  O25  1  0.169  0.169  0.453  1.0
  O  O26  1  0.675  0.675  0.019  1.0
  O  O27  1  0.325  0.325  0.981  1.0
  O  O28  1  0.474  0.010  0.224  1.0
  O  O29  1  0.526  0.990  0.776  1.0
  O  O30  1  0.990  0.526  0.776  1.0
  O  O31  1  0.010  0.474  0.224  1.0
  O  O32  1  0.699  0.699  0.559  1.0
  O  O33  1  0.301  0.301  0.441  1.0
  O  O34  1  0.541  0.541  0.125  1.0
  O  O35  1  0.459  0.459  0.875  1.0
  O  O36  1  0.295  0.841  0.352  1.0
  O  O37  1  0.705  0.159  0.648  1.0
  O  O38  1  0.159  0.705  0.648  1.0
  O  O39  1  0.841  0.295  0.352  1.0
  O  O40  1  0.946  0.946  0.372  1.0
  O  O41  1  0.054  0.054  0.628  1.0
  O  O42  1  0.455  0.455  0.366  1.0
  O  O43  1  0.545  0.545  0.634  1.0
[/CIF]
.