The compound described by BaCa(NiO3)4 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Ba(1), one Ca(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_BaCa(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.531
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.108
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.748  1.0
  Ni  Ni3  1  0.000  0.500  0.252  1.0
  Ni  Ni4  1  0.500  0.000  0.748  1.0
  Ni  Ni5  1  0.500  0.000  0.252  1.0
  O  O6  1  0.236  0.236  0.733  1.0
  O  O7  1  0.236  0.236  0.267  1.0
  O  O8  1  0.764  0.764  0.733  1.0
  O  O9  1  0.764  0.764  0.267  1.0
  O  O10  1  0.764  0.236  0.733  1.0
  O  O11  1  0.764  0.236  0.267  1.0
  O  O12  1  0.236  0.764  0.267  1.0
  O  O13  1  0.236  0.764  0.733  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by BaCa(NiO3)4 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Ba(1), one Ca(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_BaCa(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.531
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.108
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.748  1.0
  Ni  Ni3  1  0.000  0.500  0.252  1.0
  Ni  Ni4  1  0.500  0.000  0.748  1.0
  Ni  Ni5  1  0.500  0.000  0.252  1.0
  O  O6  1  0.236  0.236  0.733  1.0
  O  O7  1  0.236  0.236  0.267  1.0
  O  O8  1  0.764  0.764  0.733  1.0
  O  O9  1  0.764  0.764  0.267  1.0
  O  O10  1  0.764  0.236  0.733  1.0
  O  O11  1  0.764  0.236  0.267  1.0
  O  O12  1  0.236  0.764  0.267  1.0
  O  O13  1  0.236  0.764  0.733  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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