The compound described by BaNiC4Br crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a distorted square co-planar geometry to four equivalent Br(1) atoms. Ni(1) is bonded to four equivalent C(1) and two equivalent Br(1) atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded in a distorted linear geometry to one Ni(1) and one C(1) atom. Br(1) is bonded to four equivalent Ba(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing BrBa4Ni2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaNiC4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   4.999
_cell_length_c   5.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.543
_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  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  C  C2  1  0.375  0.000  0.000  1.0
  C  C3  1  0.625  0.000  0.000  1.0
  C  C4  1  0.000  0.375  0.000  1.0
  C  C5  1  0.000  0.625  0.000  1.0
  Br  Br6  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by BaNiC4Br crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a distorted square co-planar geometry to four equivalent Br(1) atoms. Ni(1) is bonded to four equivalent C(1) and two equivalent Br(1) atoms to form corner-sharing NiC4Br2 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded in a distorted linear geometry to one Ni(1) and one C(1) atom. Br(1) is bonded to four equivalent Ba(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing BrBa4Ni2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaNiC4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   4.999
_cell_length_c   5.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.543
_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  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  C  C2  1  0.375  0.000  0.000  1.0
  C  C3  1  0.625  0.000  0.000  1.0
  C  C4  1  0.000  0.375  0.000  1.0
  C  C5  1  0.000  0.625  0.000  1.0
  Br  Br6  1  0.000  0.000  0.500  1.0
[/CIF]
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