The material described by Zr4BN3 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent B(1) and four equivalent N(1) atoms to form ZrB2N4 octahedra that share corners with six equivalent Zr(1)B2N4 octahedra; edges with four equivalent Zr(2)N6 octahedra; and edges with eight Zr(1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Zr(2)N6 octahedra and edges with twelve Zr(1,1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. In the third Zr site, Zr(1) is bonded to two equivalent B(1) and four equivalent N(1) atoms to form ZrB2N4 octahedra that share corners with six equivalent Zr(1)B2N4 octahedra; edges with four equivalent Zr(2)N6 octahedra; and edges with eight Zr(1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. In the fourth Zr site, Zr(1) is bonded to two equivalent B(1) and four equivalent N(1) atoms to form ZrB2N4 octahedra that share corners with six equivalent Zr(1)B2N4 octahedra; edges with four equivalent Zr(2)N6 octahedra; and edges with eight Zr(1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six Zr(1,1,1) atoms to form BZr6 octahedra that share corners with six equivalent B(1)Zr6 octahedra and edges with twelve equivalent N(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Zr(2) and four Zr(1,1) atoms to form NZr6 octahedra that share corners with six equivalent N(1)Zr6 octahedra, edges with four equivalent B(1)Zr6 octahedra, and edges with eight equivalent N(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.659
_cell_length_b   4.659
_cell_length_c   4.659
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.103
_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
  Zr  Zr0  1  0.500  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.500  0.000  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.000  0.500  0.500  1.0
  N  N6  1  0.500  0.500  0.000  1.0
  N  N7  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by Zr4BN3 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent B(1) and four equivalent N(1) atoms to form ZrB2N4 octahedra that share corners with six equivalent Zr(1)B2N4 octahedra; edges with four equivalent Zr(2)N6 octahedra; and edges with eight Zr(1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Zr(2)N6 octahedra and edges with twelve Zr(1,1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. In the third Zr site, Zr(1) is bonded to two equivalent B(1) and four equivalent N(1) atoms to form ZrB2N4 octahedra that share corners with six equivalent Zr(1)B2N4 octahedra; edges with four equivalent Zr(2)N6 octahedra; and edges with eight Zr(1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. In the fourth Zr site, Zr(1) is bonded to two equivalent B(1) and four equivalent N(1) atoms to form ZrB2N4 octahedra that share corners with six equivalent Zr(1)B2N4 octahedra; edges with four equivalent Zr(2)N6 octahedra; and edges with eight Zr(1,1)B2N4 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six Zr(1,1,1) atoms to form BZr6 octahedra that share corners with six equivalent B(1)Zr6 octahedra and edges with twelve equivalent N(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent Zr(2) and four Zr(1,1) atoms to form NZr6 octahedra that share corners with six equivalent N(1)Zr6 octahedra, edges with four equivalent B(1)Zr6 octahedra, and edges with eight equivalent N(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.659
_cell_length_b   4.659
_cell_length_c   4.659
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.103
_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
  Zr  Zr0  1  0.500  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.500  0.000  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.000  0.500  0.500  1.0
  N  N6  1  0.500  0.500  0.000  1.0
  N  N7  1  0.500  0.000  0.500  1.0
[/CIF]
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