The structure described by Ca2ZrTi(SiO5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Zr(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ca2ZrTi(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.554
_cell_length_b   5.622
_cell_length_c   7.312
_cell_angle_alpha   104.100
_cell_angle_beta   103.887
_cell_angle_gamma   105.787
_symmetry_Int_Tables_number   1
_cell_volume   201.288
_cell_formula_units_Z   1
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  0.177  0.841  0.261  1.0
  Ca  Ca1  1  0.823  0.159  0.739  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Si  Si4  1  0.171  0.812  0.745  1.0
  Si  Si5  1  0.829  0.188  0.255  1.0
  O  O6  1  0.578  0.420  0.737  1.0
  O  O7  1  0.422  0.580  0.263  1.0
  O  O8  1  0.875  0.749  0.586  1.0
  O  O9  1  0.764  0.894  0.100  1.0
  O  O10  1  0.125  0.251  0.414  1.0
  O  O11  1  0.236  0.106  0.900  1.0
  O  O12  1  0.829  0.392  0.126  1.0
  O  O13  1  0.387  0.809  0.623  1.0
  O  O14  1  0.171  0.608  0.874  1.0
  O  O15  1  0.613  0.191  0.377  1.0
[/CIF]
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The structure described by Ca2ZrTi(SiO5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Zr(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ca2ZrTi(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.554
_cell_length_b   5.622
_cell_length_c   7.312
_cell_angle_alpha   104.100
_cell_angle_beta   103.887
_cell_angle_gamma   105.787
_symmetry_Int_Tables_number   1
_cell_volume   201.288
_cell_formula_units_Z   1
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  0.177  0.841  0.261  1.0
  Ca  Ca1  1  0.823  0.159  0.739  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Si  Si4  1  0.171  0.812  0.745  1.0
  Si  Si5  1  0.829  0.188  0.255  1.0
  O  O6  1  0.578  0.420  0.737  1.0
  O  O7  1  0.422  0.580  0.263  1.0
  O  O8  1  0.875  0.749  0.586  1.0
  O  O9  1  0.764  0.894  0.100  1.0
  O  O10  1  0.125  0.251  0.414  1.0
  O  O11  1  0.236  0.106  0.900  1.0
  O  O12  1  0.829  0.392  0.126  1.0
  O  O13  1  0.387  0.809  0.623  1.0
  O  O14  1  0.171  0.608  0.874  1.0
  O  O15  1  0.613  0.191  0.377  1.0
[/CIF]
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