The material structure described by Ca4ZrTi3(GeO5)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(1), one O(10), one O(2), one O(5), one O(8), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(6), one O(7), one O(9), and two equivalent O(4) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(7) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, and corners with two equivalent Ge(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(8), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, and corners with two equivalent Ge(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), 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 Ge(1)O4 tetrahedra, and corners with two equivalent Ge(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-40°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form GeO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Ge site, Ge(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form GeO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Zr(1), and one Ge(2) atom. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ti(1), and one Ge(1) atom to form distorted corner-sharing OCa2TiGe tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(1), one Ti(2), and one Ge(1) atom to form a mixture of distorted edge and corner-sharing OCa2TiGe tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Ca(2), one Ti(2), and one Ge(2) atom to form a mixture of distorted edge and corner-sharing OCa2TiGe tetrahedra. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(2), and one Ge(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one Ge(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Zr(1), and one Ge(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Ge(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ti(1), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4ZrTi3(GeO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.833
_cell_length_b   8.072
_cell_length_c   8.081
_cell_angle_alpha   68.059
_cell_angle_beta   86.767
_cell_angle_gamma   87.053
_symmetry_Int_Tables_number   1
_cell_volume   412.517
_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  0.627  0.200  0.544  1.0
  Ca  Ca1  1  0.119  0.696  0.053  1.0
  Ca  Ca2  1  0.881  0.304  0.947  1.0
  Ca  Ca3  1  0.373  0.800  0.456  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.752  0.749  0.746  1.0
  Ti  Ti7  1  0.248  0.251  0.254  1.0
  Ge  Ge8  1  0.883  0.944  0.308  1.0
  Ge  Ge9  1  0.374  0.449  0.804  1.0
  Ge  Ge10  1  0.626  0.551  0.196  1.0
  Ge  Ge11  1  0.117  0.056  0.692  1.0
  O  O12  1  0.447  0.726  0.164  1.0
  O  O13  1  0.947  0.239  0.655  1.0
  O  O14  1  0.703  0.904  0.485  1.0
  O  O15  1  0.202  0.408  0.988  1.0
  O  O16  1  0.053  0.761  0.345  1.0
  O  O17  1  0.553  0.274  0.836  1.0
  O  O18  1  0.798  0.592  0.012  1.0
  O  O19  1  0.297  0.096  0.515  1.0
  O  O20  1  0.483  0.656  0.762  1.0
  O  O21  1  0.982  0.155  0.268  1.0
  O  O22  1  0.219  0.013  0.901  1.0
  O  O23  1  0.736  0.513  0.401  1.0
  O  O24  1  0.018  0.845  0.732  1.0
  O  O25  1  0.517  0.344  0.238  1.0
  O  O26  1  0.264  0.487  0.599  1.0
  O  O27  1  0.781  0.987  0.099  1.0
  O  O28  1  0.876  0.559  0.689  1.0
  O  O29  1  0.366  0.057  0.206  1.0
  O  O30  1  0.634  0.943  0.794  1.0
  O  O31  1  0.124  0.441  0.311  1.0
[/CIF]
.
The material structure described by Ca4ZrTi3(GeO5)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(1), one O(10), one O(2), one O(5), one O(8), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(6), one O(7), one O(9), and two equivalent O(4) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(7) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, and corners with two equivalent Ge(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(8), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, and corners with two equivalent Ge(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), 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 Ge(1)O4 tetrahedra, and corners with two equivalent Ge(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-40°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form GeO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Ge site, Ge(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form GeO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Zr(1), and one Ge(2) atom. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ti(1), and one Ge(1) atom to form distorted corner-sharing OCa2TiGe tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(1), one Ti(2), and one Ge(1) atom to form a mixture of distorted edge and corner-sharing OCa2TiGe tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Ca(2), one Ti(2), and one Ge(2) atom to form a mixture of distorted edge and corner-sharing OCa2TiGe tetrahedra. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(2), and one Ge(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one Ge(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Zr(1), and one Ge(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Ge(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ti(1), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4ZrTi3(GeO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.833
_cell_length_b   8.072
_cell_length_c   8.081
_cell_angle_alpha   68.059
_cell_angle_beta   86.767
_cell_angle_gamma   87.053
_symmetry_Int_Tables_number   1
_cell_volume   412.517
_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  0.627  0.200  0.544  1.0
  Ca  Ca1  1  0.119  0.696  0.053  1.0
  Ca  Ca2  1  0.881  0.304  0.947  1.0
  Ca  Ca3  1  0.373  0.800  0.456  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.752  0.749  0.746  1.0
  Ti  Ti7  1  0.248  0.251  0.254  1.0
  Ge  Ge8  1  0.883  0.944  0.308  1.0
  Ge  Ge9  1  0.374  0.449  0.804  1.0
  Ge  Ge10  1  0.626  0.551  0.196  1.0
  Ge  Ge11  1  0.117  0.056  0.692  1.0
  O  O12  1  0.447  0.726  0.164  1.0
  O  O13  1  0.947  0.239  0.655  1.0
  O  O14  1  0.703  0.904  0.485  1.0
  O  O15  1  0.202  0.408  0.988  1.0
  O  O16  1  0.053  0.761  0.345  1.0
  O  O17  1  0.553  0.274  0.836  1.0
  O  O18  1  0.798  0.592  0.012  1.0
  O  O19  1  0.297  0.096  0.515  1.0
  O  O20  1  0.483  0.656  0.762  1.0
  O  O21  1  0.982  0.155  0.268  1.0
  O  O22  1  0.219  0.013  0.901  1.0
  O  O23  1  0.736  0.513  0.401  1.0
  O  O24  1  0.018  0.845  0.732  1.0
  O  O25  1  0.517  0.344  0.238  1.0
  O  O26  1  0.264  0.487  0.599  1.0
  O  O27  1  0.781  0.987  0.099  1.0
  O  O28  1  0.876  0.559  0.689  1.0
  O  O29  1  0.366  0.057  0.206  1.0
  O  O30  1  0.634  0.943  0.794  1.0
  O  O31  1  0.124  0.441  0.311  1.0
[/CIF]
.