The compound described by Ca4ZrTi3(SiO5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(3), one O(6), one O(9), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(9), and two equivalent O(8) atoms. Zr(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-41°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(8), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one Si(2) 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(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(2), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Ti(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4ZrTi3(SiO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   5.567
_cell_length_c   13.231
_cell_angle_alpha   92.354
_cell_angle_beta   92.168
_cell_angle_gamma   105.709
_symmetry_Int_Tables_number   1
_cell_volume   391.303
_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  0.953  0.289  0.132  1.0
  Ca  Ca1  1  0.454  0.796  0.624  1.0
  Ca  Ca2  1  0.546  0.204  0.376  1.0
  Ca  Ca3  1  0.047  0.711  0.868  1.0
  Zr  Zr4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.750  0.748  0.254  1.0
  Ti  Ti7  1  0.250  0.252  0.746  1.0
  Si  Si8  1  0.195  0.556  0.377  1.0
  Si  Si9  1  0.703  0.061  0.870  1.0
  Si  Si10  1  0.297  0.939  0.130  1.0
  Si  Si11  1  0.805  0.444  0.623  1.0
  O  O12  1  0.418  0.549  0.299  1.0
  O  O13  1  0.918  0.041  0.790  1.0
  O  O14  1  0.285  0.155  0.050  1.0
  O  O15  1  0.796  0.669  0.547  1.0
  O  O16  1  0.082  0.959  0.210  1.0
  O  O17  1  0.582  0.451  0.701  1.0
  O  O18  1  0.204  0.331  0.453  1.0
  O  O19  1  0.715  0.845  0.950  1.0
  O  O20  1  0.804  0.945  0.377  1.0
  O  O21  1  0.291  0.447  0.866  1.0
  O  O22  1  0.709  0.553  0.134  1.0
  O  O23  1  0.196  0.055  0.623  1.0
  O  O24  1  0.231  0.669  0.064  1.0
  O  O25  1  0.746  0.172  0.558  1.0
  O  O26  1  0.921  0.496  0.312  1.0
  O  O27  1  0.425  0.002  0.808  1.0
  O  O28  1  0.254  0.828  0.442  1.0
  O  O29  1  0.769  0.331  0.936  1.0
  O  O30  1  0.575  0.998  0.192  1.0
  O  O31  1  0.079  0.504  0.688  1.0
[/CIF]
.
The compound described by Ca4ZrTi3(SiO5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(3), one O(6), one O(9), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(9), and two equivalent O(8) atoms. Zr(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-41°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(8), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one Si(2) 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(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(2), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Ti(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4ZrTi3(SiO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   5.567
_cell_length_c   13.231
_cell_angle_alpha   92.354
_cell_angle_beta   92.168
_cell_angle_gamma   105.709
_symmetry_Int_Tables_number   1
_cell_volume   391.303
_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  0.953  0.289  0.132  1.0
  Ca  Ca1  1  0.454  0.796  0.624  1.0
  Ca  Ca2  1  0.546  0.204  0.376  1.0
  Ca  Ca3  1  0.047  0.711  0.868  1.0
  Zr  Zr4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.750  0.748  0.254  1.0
  Ti  Ti7  1  0.250  0.252  0.746  1.0
  Si  Si8  1  0.195  0.556  0.377  1.0
  Si  Si9  1  0.703  0.061  0.870  1.0
  Si  Si10  1  0.297  0.939  0.130  1.0
  Si  Si11  1  0.805  0.444  0.623  1.0
  O  O12  1  0.418  0.549  0.299  1.0
  O  O13  1  0.918  0.041  0.790  1.0
  O  O14  1  0.285  0.155  0.050  1.0
  O  O15  1  0.796  0.669  0.547  1.0
  O  O16  1  0.082  0.959  0.210  1.0
  O  O17  1  0.582  0.451  0.701  1.0
  O  O18  1  0.204  0.331  0.453  1.0
  O  O19  1  0.715  0.845  0.950  1.0
  O  O20  1  0.804  0.945  0.377  1.0
  O  O21  1  0.291  0.447  0.866  1.0
  O  O22  1  0.709  0.553  0.134  1.0
  O  O23  1  0.196  0.055  0.623  1.0
  O  O24  1  0.231  0.669  0.064  1.0
  O  O25  1  0.746  0.172  0.558  1.0
  O  O26  1  0.921  0.496  0.312  1.0
  O  O27  1  0.425  0.002  0.808  1.0
  O  O28  1  0.254  0.828  0.442  1.0
  O  O29  1  0.769  0.331  0.936  1.0
  O  O30  1  0.575  0.998  0.192  1.0
  O  O31  1  0.079  0.504  0.688  1.0
[/CIF]
.