The crystal structure described by Ca3BN3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(1)N6 octahedra, and edges with eight equivalent Ca(2)N5 square pyramids. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded to one N(2) and four equivalent N(1) atoms to form distorted CaN5 square pyramids that share corners with five equivalent Ca(2)N5 square pyramids, edges with four equivalent Ca(1)N6 octahedra, and edges with four equivalent Ca(2)N5 square pyramids. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ca(2), and one B(1) atom. In the second N site, N(2) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ca3BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.556
_cell_length_b   3.556
_cell_length_c   8.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.725
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.722  1.0
  Ca  Ca2  1  0.500  0.500  0.278  1.0
  B  B3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.000  0.000  0.666  1.0
  N  N5  1  0.000  0.000  0.334  1.0
  N  N6  1  0.500  0.500  0.000  1.0
[/CIF]
.
The crystal structure described by Ca3BN3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(1)N6 octahedra, and edges with eight equivalent Ca(2)N5 square pyramids. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded to one N(2) and four equivalent N(1) atoms to form distorted CaN5 square pyramids that share corners with five equivalent Ca(2)N5 square pyramids, edges with four equivalent Ca(1)N6 octahedra, and edges with four equivalent Ca(2)N5 square pyramids. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ca(2), and one B(1) atom. In the second N site, N(2) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ca3BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.556
_cell_length_b   3.556
_cell_length_c   8.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.725
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.722  1.0
  Ca  Ca2  1  0.500  0.500  0.278  1.0
  B  B3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.000  0.000  0.666  1.0
  N  N5  1  0.000  0.000  0.334  1.0
  N  N6  1  0.500  0.500  0.000  1.0
[/CIF]
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