The crystal structure described by Ca2ZrTi(GeO5)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(5), two equivalent O(3), and two equivalent O(4) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), 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 Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Ge(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form GeO4 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 41-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Zr(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Ge(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Zr(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing OCa2ZrGe tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2ZrTi(GeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.682
_cell_length_b   5.735
_cell_length_c   7.407
_cell_angle_alpha   104.131
_cell_angle_beta   104.070
_cell_angle_gamma   105.889
_symmetry_Int_Tables_number   1
_cell_volume   212.329
_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  0.183  0.833  0.758  1.0
  Ca  Ca1  1  0.817  0.167  0.242  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ge  Ge4  1  0.168  0.813  0.245  1.0
  Ge  Ge5  1  0.832  0.187  0.755  1.0
  O  O6  1  0.230  0.122  0.409  1.0
  O  O7  1  0.141  0.247  0.923  1.0
  O  O8  1  0.770  0.878  0.591  1.0
  O  O9  1  0.859  0.753  0.077  1.0
  O  O10  1  0.611  0.191  0.890  1.0
  O  O11  1  0.173  0.607  0.388  1.0
  O  O12  1  0.389  0.809  0.110  1.0
  O  O13  1  0.827  0.393  0.612  1.0
  O  O14  1  0.576  0.427  0.238  1.0
  O  O15  1  0.424  0.573  0.762  1.0
[/CIF]
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The crystal structure described by Ca2ZrTi(GeO5)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(5), two equivalent O(3), and two equivalent O(4) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), 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 Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Ge(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form GeO4 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 41-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Zr(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Ge(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Zr(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing OCa2ZrGe tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2ZrTi(GeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.682
_cell_length_b   5.735
_cell_length_c   7.407
_cell_angle_alpha   104.131
_cell_angle_beta   104.070
_cell_angle_gamma   105.889
_symmetry_Int_Tables_number   1
_cell_volume   212.329
_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  0.183  0.833  0.758  1.0
  Ca  Ca1  1  0.817  0.167  0.242  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ge  Ge4  1  0.168  0.813  0.245  1.0
  Ge  Ge5  1  0.832  0.187  0.755  1.0
  O  O6  1  0.230  0.122  0.409  1.0
  O  O7  1  0.141  0.247  0.923  1.0
  O  O8  1  0.770  0.878  0.591  1.0
  O  O9  1  0.859  0.753  0.077  1.0
  O  O10  1  0.611  0.191  0.890  1.0
  O  O11  1  0.173  0.607  0.388  1.0
  O  O12  1  0.389  0.809  0.110  1.0
  O  O13  1  0.827  0.393  0.612  1.0
  O  O14  1  0.576  0.427  0.238  1.0
  O  O15  1  0.424  0.573  0.762  1.0
[/CIF]
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