The structure described by Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. Ba(1) is bonded to one O(5), two equivalent O(1), two equivalent O(2), three equivalent O(4), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ca(1)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zr(2)O6 octahedra, and faces with six equivalent Zr(1)O6 octahedra. Ca(1) is bonded to four equivalent O(4) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form ZrO6 octahedra that share  a cornercorner with one Zr(2)O6 octahedra, corners with five equivalent Zr(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Zr(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to three equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4CaZr5O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.466
_cell_length_b   9.466
_cell_length_c   4.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.449
_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
  Ba  Ba0  1  0.700  0.900  0.500  1.0
  Ba  Ba1  1  0.900  0.300  0.500  1.0
  Ba  Ba2  1  0.100  0.700  0.500  1.0
  Ba  Ba3  1  0.300  0.100  0.500  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Zr  Zr5  1  0.201  0.400  0.000  1.0
  Zr  Zr6  1  0.400  0.799  0.000  1.0
  Zr  Zr7  1  0.600  0.201  0.000  1.0
  Zr  Zr8  1  0.799  0.600  0.000  1.0
  Zr  Zr9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.302  0.599  0.000  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.698  0.401  0.000  1.0
  O  O13  1  0.900  0.800  0.000  1.0
  O  O14  1  0.100  0.200  0.000  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.200  0.900  0.000  1.0
  O  O17  1  0.401  0.302  0.000  1.0
  O  O18  1  0.599  0.698  0.000  1.0
  O  O19  1  0.800  0.100  0.000  1.0
  O  O20  1  0.201  0.400  0.500  1.0
  O  O21  1  0.400  0.799  0.500  1.0
  O  O22  1  0.600  0.201  0.500  1.0
  O  O23  1  0.799  0.600  0.500  1.0
  O  O24  1  0.000  0.000  0.500  1.0
[/CIF]
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The structure described by Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. Ba(1) is bonded to one O(5), two equivalent O(1), two equivalent O(2), three equivalent O(4), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ca(1)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zr(2)O6 octahedra, and faces with six equivalent Zr(1)O6 octahedra. Ca(1) is bonded to four equivalent O(4) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form ZrO6 octahedra that share  a cornercorner with one Zr(2)O6 octahedra, corners with five equivalent Zr(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Zr(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to three equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4CaZr5O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.466
_cell_length_b   9.466
_cell_length_c   4.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.449
_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
  Ba  Ba0  1  0.700  0.900  0.500  1.0
  Ba  Ba1  1  0.900  0.300  0.500  1.0
  Ba  Ba2  1  0.100  0.700  0.500  1.0
  Ba  Ba3  1  0.300  0.100  0.500  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Zr  Zr5  1  0.201  0.400  0.000  1.0
  Zr  Zr6  1  0.400  0.799  0.000  1.0
  Zr  Zr7  1  0.600  0.201  0.000  1.0
  Zr  Zr8  1  0.799  0.600  0.000  1.0
  Zr  Zr9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.302  0.599  0.000  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.698  0.401  0.000  1.0
  O  O13  1  0.900  0.800  0.000  1.0
  O  O14  1  0.100  0.200  0.000  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.200  0.900  0.000  1.0
  O  O17  1  0.401  0.302  0.000  1.0
  O  O18  1  0.599  0.698  0.000  1.0
  O  O19  1  0.800  0.100  0.000  1.0
  O  O20  1  0.201  0.400  0.500  1.0
  O  O21  1  0.400  0.799  0.500  1.0
  O  O22  1  0.600  0.201  0.500  1.0
  O  O23  1  0.799  0.600  0.500  1.0
  O  O24  1  0.000  0.000  0.500  1.0
[/CIF]
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