The crystal structure described by CaNiBN crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. Ni(1) is bonded to four equivalent B(1) atoms to form NiB4 tetrahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. N(1) is bonded to five equivalent Ca(1) and one B(1) atom to form distorted NCa5B octahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent N(1)Ca5B octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_CaNiBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   3.535
_cell_length_c   7.624
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.292
_cell_formula_units_Z   2
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  0.000  0.500  0.341  1.0
  Ca  Ca1  1  0.500  0.000  0.659  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.000  0.500  0.846  1.0
  B  B5  1  0.500  0.000  0.154  1.0
  N  N6  1  0.000  0.500  0.663  1.0
  N  N7  1  0.500  0.000  0.337  1.0
[/CIF]
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The crystal structure described by CaNiBN crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. Ni(1) is bonded to four equivalent B(1) atoms to form NiB4 tetrahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. N(1) is bonded to five equivalent Ca(1) and one B(1) atom to form distorted NCa5B octahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent N(1)Ca5B octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_CaNiBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   3.535
_cell_length_c   7.624
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.292
_cell_formula_units_Z   2
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  0.000  0.500  0.341  1.0
  Ca  Ca1  1  0.500  0.000  0.659  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.000  0.500  0.846  1.0
  B  B5  1  0.500  0.000  0.154  1.0
  N  N6  1  0.000  0.500  0.663  1.0
  N  N7  1  0.500  0.000  0.337  1.0
[/CIF]
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