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(2), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. Zr(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(2)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 are 44°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)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 are 37°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Zr(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 are 44°. In the third Ti site, Ti(3) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent 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 are 37°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(3), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(2), 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(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Zr(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Si(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(3), and one Si(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ti(1), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ca4ZrTi3(SiO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   7.210
_cell_length_c   8.859
_cell_angle_alpha   89.972
_cell_angle_beta   90.318
_cell_angle_gamma   113.816
_symmetry_Int_Tables_number   1
_cell_volume   391.107
_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  0.500  0.255  0.666  1.0
  Ca  Ca1  1  0.008  0.255  0.173  1.0
  Ca  Ca2  1  0.500  0.745  0.334  1.0
  Ca  Ca3  1  0.992  0.745  0.827  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.500  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  Si  Si8  1  0.499  0.749  0.678  1.0
  Si  Si9  1  0.992  0.746  0.183  1.0
  Si  Si10  1  0.501  0.251  0.322  1.0
  Si  Si11  1  0.008  0.254  0.817  1.0
  O  O12  1  0.811  0.586  0.066  1.0
  O  O13  1  0.315  0.589  0.562  1.0
  O  O14  1  0.830  0.095  0.933  1.0
  O  O15  1  0.314  0.094  0.436  1.0
  O  O16  1  0.189  0.414  0.934  1.0
  O  O17  1  0.685  0.411  0.438  1.0
  O  O18  1  0.170  0.905  0.067  1.0
  O  O19  1  0.686  0.906  0.564  1.0
  O  O20  1  0.608  0.122  0.221  1.0
  O  O21  1  0.104  0.120  0.709  1.0
  O  O22  1  0.602  0.624  0.788  1.0
  O  O23  1  0.097  0.617  0.289  1.0
  O  O24  1  0.392  0.878  0.779  1.0
  O  O25  1  0.896  0.880  0.291  1.0
  O  O26  1  0.398  0.376  0.212  1.0
  O  O27  1  0.903  0.383  0.711  1.0
  O  O28  1  0.499  0.737  0.082  1.0
  O  O29  1  0.001  0.750  0.568  1.0
  O  O30  1  0.501  0.263  0.918  1.0
  O  O31  1  0.999  0.250  0.432  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(2), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. Zr(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(2)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 are 44°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)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 are 37°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Zr(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 are 44°. In the third Ti site, Ti(3) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent 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 are 37°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(3), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(2), 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(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Zr(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Si(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(3), and one Si(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ti(1), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ca4ZrTi3(SiO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.693
_cell_length_b   7.210
_cell_length_c   8.859
_cell_angle_alpha   89.972
_cell_angle_beta   90.318
_cell_angle_gamma   113.816
_symmetry_Int_Tables_number   1
_cell_volume   391.107
_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  0.500  0.255  0.666  1.0
  Ca  Ca1  1  0.008  0.255  0.173  1.0
  Ca  Ca2  1  0.500  0.745  0.334  1.0
  Ca  Ca3  1  0.992  0.745  0.827  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.500  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  Si  Si8  1  0.499  0.749  0.678  1.0
  Si  Si9  1  0.992  0.746  0.183  1.0
  Si  Si10  1  0.501  0.251  0.322  1.0
  Si  Si11  1  0.008  0.254  0.817  1.0
  O  O12  1  0.811  0.586  0.066  1.0
  O  O13  1  0.315  0.589  0.562  1.0
  O  O14  1  0.830  0.095  0.933  1.0
  O  O15  1  0.314  0.094  0.436  1.0
  O  O16  1  0.189  0.414  0.934  1.0
  O  O17  1  0.685  0.411  0.438  1.0
  O  O18  1  0.170  0.905  0.067  1.0
  O  O19  1  0.686  0.906  0.564  1.0
  O  O20  1  0.608  0.122  0.221  1.0
  O  O21  1  0.104  0.120  0.709  1.0
  O  O22  1  0.602  0.624  0.788  1.0
  O  O23  1  0.097  0.617  0.289  1.0
  O  O24  1  0.392  0.878  0.779  1.0
  O  O25  1  0.896  0.880  0.291  1.0
  O  O26  1  0.398  0.376  0.212  1.0
  O  O27  1  0.903  0.383  0.711  1.0
  O  O28  1  0.499  0.737  0.082  1.0
  O  O29  1  0.001  0.750  0.568  1.0
  O  O30  1  0.501  0.263  0.918  1.0
  O  O31  1  0.999  0.250  0.432  1.0
[/CIF]
.