The material structure described by Ca4La2Zr4O15 crystallizes in the trigonal R-3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with six equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, and faces with six equivalent Zr(2)O6 octahedra. In the third Ca site, Ca(3) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. La(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Zr(2)O6 octahedra, and  a faceface with one Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Zr(2)O6 octahedra, and faces with three equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to one Ca(2), two equivalent Ca(1), one Zr(1), and one Zr(2) atom. In the second O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Zr(2) atoms to form a mixture of distorted corner and face-sharing OCa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), three equivalent La(1), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Ca4La2Zr4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.767
_cell_length_b   12.767
_cell_length_c   12.767
_cell_angle_alpha   27.064
_cell_angle_beta   27.064
_cell_angle_gamma   27.064
_symmetry_Int_Tables_number   1
_cell_volume   379.979
_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  0.615  0.615  0.615  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.385  0.385  0.385  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  La  La4  1  0.815  0.815  0.815  1.0
  La  La5  1  0.185  0.185  0.185  1.0
  Zr  Zr6  1  0.903  0.903  0.903  1.0
  Zr  Zr7  1  0.298  0.298  0.298  1.0
  Zr  Zr8  1  0.702  0.702  0.702  1.0
  Zr  Zr9  1  0.097  0.097  0.097  1.0
  O  O10  1  0.715  0.162  0.715  1.0
  O  O11  1  0.285  0.838  0.285  1.0
  O  O12  1  0.901  0.387  0.901  1.0
  O  O13  1  0.099  0.613  0.099  1.0
  O  O14  1  0.500  0.000  0.500  1.0
  O  O15  1  0.285  0.285  0.838  1.0
  O  O16  1  0.901  0.901  0.387  1.0
  O  O17  1  0.500  0.500  0.000  1.0
  O  O18  1  0.715  0.715  0.162  1.0
  O  O19  1  0.099  0.099  0.613  1.0
  O  O20  1  0.162  0.715  0.715  1.0
  O  O21  1  0.838  0.285  0.285  1.0
  O  O22  1  0.387  0.901  0.901  1.0
  O  O23  1  0.613  0.099  0.099  1.0
  O  O24  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Ca4La2Zr4O15 crystallizes in the trigonal R-3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with six equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, and faces with six equivalent Zr(2)O6 octahedra. In the third Ca site, Ca(3) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. La(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Zr(2)O6 octahedra, and  a faceface with one Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Zr(2)O6 octahedra, and faces with three equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to one Ca(2), two equivalent Ca(1), one Zr(1), and one Zr(2) atom. In the second O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Zr(2) atoms to form a mixture of distorted corner and face-sharing OCa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), three equivalent La(1), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Ca4La2Zr4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.767
_cell_length_b   12.767
_cell_length_c   12.767
_cell_angle_alpha   27.064
_cell_angle_beta   27.064
_cell_angle_gamma   27.064
_symmetry_Int_Tables_number   1
_cell_volume   379.979
_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  0.615  0.615  0.615  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.385  0.385  0.385  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  La  La4  1  0.815  0.815  0.815  1.0
  La  La5  1  0.185  0.185  0.185  1.0
  Zr  Zr6  1  0.903  0.903  0.903  1.0
  Zr  Zr7  1  0.298  0.298  0.298  1.0
  Zr  Zr8  1  0.702  0.702  0.702  1.0
  Zr  Zr9  1  0.097  0.097  0.097  1.0
  O  O10  1  0.715  0.162  0.715  1.0
  O  O11  1  0.285  0.838  0.285  1.0
  O  O12  1  0.901  0.387  0.901  1.0
  O  O13  1  0.099  0.613  0.099  1.0
  O  O14  1  0.500  0.000  0.500  1.0
  O  O15  1  0.285  0.285  0.838  1.0
  O  O16  1  0.901  0.901  0.387  1.0
  O  O17  1  0.500  0.500  0.000  1.0
  O  O18  1  0.715  0.715  0.162  1.0
  O  O19  1  0.099  0.099  0.613  1.0
  O  O20  1  0.162  0.715  0.715  1.0
  O  O21  1  0.838  0.285  0.285  1.0
  O  O22  1  0.387  0.901  0.901  1.0
  O  O23  1  0.613  0.099  0.099  1.0
  O  O24  1  0.000  0.500  0.500  1.0
[/CIF]
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