The material structure described by Na4B3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent B(1), two equivalent B(2), and two equivalent Cl(1) atoms to form NaB4Cl2 octahedra that share corners with six equivalent Na(1)B4Cl2 octahedra, edges with four equivalent Na(1)B4Cl2 octahedra, and edges with eight equivalent Na(2)B5Cl octahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded to one B(2), four equivalent B(1), and one Cl(1) atom to form NaB5Cl octahedra that share corners with six equivalent Na(2)B5Cl octahedra, edges with four equivalent Na(2)B5Cl octahedra, and edges with eight equivalent Na(1)B4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form BNa6 octahedra that share corners with six equivalent B(1)Na6 octahedra; edges with four equivalent B(1)Na6 octahedra; edges with four equivalent B(2)Na6 octahedra; and edges with four Cl(1,1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second B site, B(2) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form BNa6 octahedra that share corners with two equivalent Cl(1)Na6 octahedra, corners with four equivalent B(2)Na6 octahedra, edges with four equivalent Cl(1)Na6 octahedra, and edges with eight equivalent B(1)Na6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form ClNa6 octahedra that share corners with two equivalent B(2)Na6 octahedra, corners with four equivalent Cl(1)Na6 octahedra, edges with four equivalent B(2)Na6 octahedra, and edges with eight equivalent B(1)Na6 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form ClNa6 octahedra that share corners with two equivalent B(2)Na6 octahedra, corners with four equivalent Cl(1)Na6 octahedra, edges with four equivalent B(2)Na6 octahedra, and edges with eight equivalent B(1)Na6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Na4B3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.751
_cell_length_b   6.751
_cell_length_c   6.751
_cell_angle_alpha   131.485
_cell_angle_beta   131.485
_cell_angle_gamma   71.043
_symmetry_Int_Tables_number   1
_cell_volume   169.106
_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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Na  Na1  1  0.248  0.248  0.000  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Na  Na3  1  0.752  0.752  0.000  1.0
  B  B4  1  0.250  0.750  0.500  1.0
  B  B5  1  0.500  0.500  0.000  1.0
  B  B6  1  0.750  0.250  0.500  1.0
  Cl  Cl7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Na4B3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent B(1), two equivalent B(2), and two equivalent Cl(1) atoms to form NaB4Cl2 octahedra that share corners with six equivalent Na(1)B4Cl2 octahedra, edges with four equivalent Na(1)B4Cl2 octahedra, and edges with eight equivalent Na(2)B5Cl octahedra. The corner-sharing octahedra are not tilted. In the second Na site, Na(2) is bonded to one B(2), four equivalent B(1), and one Cl(1) atom to form NaB5Cl octahedra that share corners with six equivalent Na(2)B5Cl octahedra, edges with four equivalent Na(2)B5Cl octahedra, and edges with eight equivalent Na(1)B4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form BNa6 octahedra that share corners with six equivalent B(1)Na6 octahedra; edges with four equivalent B(1)Na6 octahedra; edges with four equivalent B(2)Na6 octahedra; and edges with four Cl(1,1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second B site, B(2) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form BNa6 octahedra that share corners with two equivalent Cl(1)Na6 octahedra, corners with four equivalent B(2)Na6 octahedra, edges with four equivalent Cl(1)Na6 octahedra, and edges with eight equivalent B(1)Na6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form ClNa6 octahedra that share corners with two equivalent B(2)Na6 octahedra, corners with four equivalent Cl(1)Na6 octahedra, edges with four equivalent B(2)Na6 octahedra, and edges with eight equivalent B(1)Na6 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form ClNa6 octahedra that share corners with two equivalent B(2)Na6 octahedra, corners with four equivalent Cl(1)Na6 octahedra, edges with four equivalent B(2)Na6 octahedra, and edges with eight equivalent B(1)Na6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Na4B3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.751
_cell_length_b   6.751
_cell_length_c   6.751
_cell_angle_alpha   131.485
_cell_angle_beta   131.485
_cell_angle_gamma   71.043
_symmetry_Int_Tables_number   1
_cell_volume   169.106
_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
  Na  Na0  1  0.000  0.500  0.500  1.0
  Na  Na1  1  0.248  0.248  0.000  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Na  Na3  1  0.752  0.752  0.000  1.0
  B  B4  1  0.250  0.750  0.500  1.0
  B  B5  1  0.500  0.500  0.000  1.0
  B  B6  1  0.750  0.250  0.500  1.0
  Cl  Cl7  1  0.000  0.000  0.000  1.0
[/CIF]
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